# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cd-flex
_database_code_depnum_ccdc_archive 'CCDC 1941471'
loop_
_audit_author_name
_audit_author_address
'Alessia Bacchi'
;University of Parma
Italy
;
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT934_cd-flex             
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check
RESPONSE: The distribution of (Iobs-Icalc)/SigmaW is smooth, these two are slightly larger than 10, but the following ones decrease regularly. We did not think appropriate to omit these.
;
# Added during the CSD deposition process: Thursday 18 July 2019 12:01 PM
# end Validation Reply Form

_audit_creation_date             2019-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C74 H78 Cd2 N10 O22), C3 H7 N O'
_chemical_formula_sum            'C40 H46 Cd N6 O12'
_chemical_formula_weight         915.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8360 1.1960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   12.46700(10)
_cell_length_b                   16.34960(10)
_cell_length_c                   21.34940(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4351.66(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    50873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.1140
_cell_measurement_theta_min      1.8410
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55533
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.944
_diffrn_reflns_theta_min         2.023
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 360.00   1.00    1.00   0.00   0.00  -0.00    --   360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0032753000
_diffrn_orient_matrix_UB_12      0.0285089000
_diffrn_orient_matrix_UB_13      0.0243858000
_diffrn_orient_matrix_UB_21      0.0559712000
_diffrn_orient_matrix_UB_22      0.0000565000
_diffrn_orient_matrix_UB_23      -0.0026072000
_diffrn_orient_matrix_UB_31      -0.0030231000
_diffrn_orient_matrix_UB_32      0.0319429000
_diffrn_orient_matrix_UB_33      -0.0217614000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4251
_reflns_number_total             4457
_reflns_odcompleteness_completeness 87.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.19
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.310
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0203(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4457
_refine_ls_number_restraints     332
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1296P)²+6.9104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.1914
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6-C16
 1.216 with sigma of 0.02
 N2-C16
 1.363 with sigma of 0.02
 N2-C17
 1.45 with sigma of 0.02
 C18-N2
 1.453 with sigma of 0.02
 O6-N2
 2.298 with sigma of 0.04
 C17-C16
 2.458 with sigma of 0.04
 C18-C17
 2.485 with sigma of 0.04
 N4-C25 \\sim N4-C24
 with sigma of 0.02
3. Rigid bond restraints
 C9, C10, C11, C12, C13, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.06
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C17 \\sim C18: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C20B) \\sim Ueq, Uanis(C22B) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O5) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(N3A) \\sim Ueq, Uanis(C21A)
\\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(N3B) \\sim Ueq,
Uanis(C19B) \\sim Ueq, Uanis(C22B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C19A(0.5) H19A(0.5) C20A(0.5) H20D(0.5) H20E(0.5) H20F(0.5)
 C21A(0.5) H21A(0.5) H21B(0.5) H21C(0.5) N3A(0.5) C19B(0.5) H19B(0.5) C20B(0.5)
 H20A(0.5) H20B(0.5) H20C(0.5) C22B(0.5) H22A(0.5) H22B(0.5) H22C(0.5) N3B(0.5)
 C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) O6(0.5) C16(0.5) H16(0.5) C18(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) N2(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
 C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C26(0.5) H26(0.5) N4(0.5) O7(0.5)
 Fixed X: H17A(0.15457) H17B(0.07098) H17C(0.15025)
 Fixed Y: H17A(0.58089) H17B(0.60046) H17C(0.52672)
 Fixed Z: H17A(0.7433) H17B(0.69053) H17C(0.68277)
6.a Free rotating group:
 O5(C19A,C20A,C21A,N3A), O6(C16,C18,H18A,H18B,H18C,N2)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C5(H5), C14(H14), C10(H10), C11(H11), C13(H13), N1(H1),
 C19A(H19A), C19B(H19B), C16(H16), C26(H26)
6.c Fitted hexagon refined as free rotating group:
 C7(C2,C3,C4,C5,C6), C14(C9,C10,C11,C12,C13)
6.d Tetrahedral OH refined with riding coordinates:
 O4(H4)
6.e Idealised Me refined as rotating group:
 C20A(H20D,H20E,H20F), C21A(H21A,H21B,H21C), C20B(H20A,H20B,H20C), C22B(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1549(2) 0.16678(16) 0.67422(13) 0.0243(6) Uani 1 1 d . U . . .
C7 C -0.30806(15) 0.18432(7) 0.59941(9) 0.0273(6) Uani 1 1 d . U . . .
H7 H -0.2937 0.2401 0.5978 0.033 Uiso 1 1 calc R . . . .
C2 C -0.24555(12) 0.13336(9) 0.63660(8) 0.0240(6) Uani 1 1 d G U . . .
C3 C -0.26708(13) 0.05000(9) 0.63895(8) 0.0237(5) Uani 1 1 d G U . . .
H3 H -0.2253 0.0159 0.6638 0.028 Uiso 1 1 calc R . . . .
C4 C -0.35113(14) 0.01760(7) 0.60410(9) 0.0253(6) Uani 1 1 d G U . . .
C5 C -0.41365(13) 0.06856(10) 0.56691(9) 0.0295(6) Uani 1 1 d G U . . .
H5 H -0.4699 0.0469 0.5436 0.035 Uiso 1 1 calc R . . . .
C6 C -0.39211(14) 0.15192(9) 0.56456(9) 0.0293(6) Uani 1 1 d G U . . .
C8 C -0.3742(2) -0.07216(17) 0.60486(13) 0.0288(6) Uani 1 1 d . U . . .
C14 C -0.4456(2) 0.33874(11) 0.57000(8) 0.0357(7) Uani 1 1 d . U . . .
H14 H -0.4226 0.3182 0.6084 0.043 Uiso 1 1 calc R . . . .
C9 C -0.46651(19) 0.28563(8) 0.52065(10) 0.0326(7) Uani 1 1 d G U . . .
C10 C -0.5008(2) 0.31629(11) 0.46332(9) 0.0395(9) Uani 1 1 d G U . . .
H10 H -0.5148 0.2808 0.4303 0.047 Uiso 1 1 calc R . . . .
C11 C -0.5141(2) 0.40005(12) 0.45534(8) 0.0421(9) Uani 1 1 d G U . . .
H11 H -0.5371 0.4206 0.4170 0.051 Uiso 1 1 calc R . . . .
C12 C -0.49320(18) 0.45315(9) 0.50469(10) 0.0317(7) Uani 1 1 d G U . . .
C13 C -0.45891(19) 0.42250(10) 0.56202(8) 0.0352(7) Uani 1 1 d G U . . .
H13 H -0.4449 0.4580 0.5950 0.042 Uiso 1 1 calc R . . . .
Cd1 Cd 0.0000 0.22840(2) 0.7500 0.0402(2) Uani 1 2 d S TU P A .
N1 N -0.4573(2) 0.19930(15) 0.52500(14) 0.0375(7) Uani 1 1 d . U . . .
H1 H -0.4974 0.1720 0.4997 0.045 Uiso 1 1 calc R . . . .
O1 O -0.1364(2) 0.24248(14) 0.67321(13) 0.0366(6) Uani 1 1 d . U . . .
O2 O -0.09756(18) 0.11909(12) 0.70491(11) 0.0334(5) Uani 1 1 d . U . . .
O3 O -0.4473(2) -0.10248(13) 0.57580(13) 0.0452(7) Uani 1 1 d . U . . .
O4 O -0.30841(18) -0.11324(12) 0.64130(11) 0.0341(5) Uani 1 1 d . U . . .
H4 H -0.3218 -0.1622 0.6388 0.051 Uiso 1 1 calc R . . . .
O5 O 0.1308(3) 0.2335(3) 0.6751(2) 0.0849(14) Uani 1 1 d . U . . .
C19A C 0.1590(5) 0.2928(3) 0.6449(3) 0.082(3) Uani 0.5 1 d G U . A -1
H19A H 0.1296 0.3431 0.6561 0.098 Uiso 0.5 1 calc R . . A -1
C20A C 0.2792(16) 0.2164(7) 0.5759(8) 0.127(8) Uani 0.5 1 d G U . A -1
H20D H 0.2454 0.1712 0.5968 0.191 Uiso 0.5 1 calc GR . . A -1
H20E H 0.3542 0.2172 0.5861 0.191 Uiso 0.5 1 calc GR . . A -1
H20F H 0.2707 0.2105 0.5315 0.191 Uiso 0.5 1 calc GR . . A -1
C21A C 0.2582(10) 0.3666(7) 0.5629(5) 0.121(5) Uani 0.5 1 d G U . A -1
H21A H 0.3310 0.3810 0.5725 0.181 Uiso 0.5 1 calc GR . . A -1
H21B H 0.2113 0.4101 0.5756 0.181 Uiso 0.5 1 calc GR . . A -1
H21C H 0.2511 0.3577 0.5187 0.181 Uiso 0.5 1 calc GR . . A -1
N3A N 0.2297(7) 0.2924(5) 0.5962(3) 0.092(4) Uani 0.5 1 d G U . A -1
C19B C 0.1664(8) 0.1774(8) 0.6545(4) 0.062(2) Uani 0.5 1 d . U . A 3
H19B H 0.1482 0.1261 0.6700 0.075 Uiso 0.5 1 calc R . . A 3
C20B C 0.268(2) 0.2584(16) 0.5778(12) 0.121(6) Uani 0.5 1 d . U . A 3
H20A H 0.3361 0.2755 0.5947 0.182 Uiso 0.5 1 calc GR . . A 3
H20B H 0.2157 0.3001 0.5852 0.182 Uiso 0.5 1 calc GR . . A 3
H20C H 0.2754 0.2494 0.5335 0.182 Uiso 0.5 1 calc GR . . A 3
C22B C 0.2653(14) 0.1124(13) 0.5745(8) 0.127(6) Uani 0.5 1 d . U . A 3
H22A H 0.2392 0.0654 0.5967 0.190 Uiso 0.5 1 calc GR . . A 3
H22B H 0.3420 0.1096 0.5714 0.190 Uiso 0.5 1 calc GR . . A 3
H22C H 0.2347 0.1135 0.5333 0.190 Uiso 0.5 1 calc GR . . A 3
N3B N 0.2356(9) 0.1847(9) 0.6073(5) 0.089(3) Uani 0.5 1 d . U . A 3
C17 C 0.1084(17) 0.5564(13) 0.7120(10) 0.135(7) Uani 0.5 1 d D U . A -1
H17A H 0.1546 0.5809 0.7433 0.203 Uiso 0.5 1 d R . . B -1
H17B H 0.0710 0.6005 0.6905 0.203 Uiso 0.5 1 d R . . C -1
H17C H 0.1503 0.5267 0.6828 0.203 Uiso 0.5 1 d R . . D -1
O6 O -0.0113(13) 0.3672(4) 0.7605(7) 0.074(3) Uani 0.5 1 d D U . A -1
C16 C 0.0452(7) 0.4207(5) 0.7384(4) 0.071(3) Uani 0.5 1 d DG U . A -1
H16 H 0.1060 0.4039 0.7166 0.085 Uiso 0.5 1 calc R . . A -1
C18 C -0.0654(11) 0.5341(6) 0.7759(8) 0.108(6) Uani 0.5 1 d DG U . A -1
H18A H -0.0979 0.5770 0.7518 0.162 Uiso 0.5 1 d G . . A -1
H18B H -0.0435 0.5551 0.8158 0.162 Uiso 0.5 1 d G . . A -1
H18C H -0.1163 0.4907 0.7819 0.162 Uiso 0.5 1 d G . . A -1
N2 N 0.0277(8) 0.5027(4) 0.7426(6) 0.091(4) Uani 0.5 1 d DG U . A -1
C24 C -0.402(2) 0.3058(16) 0.7618(7) 0.136(9) Uani 0.5 1 d D U . E -1
H24A H -0.3665 0.2976 0.7224 0.203 Uiso 0.5 1 calc GR . . E -1
H24B H -0.4521 0.2622 0.7688 0.203 Uiso 0.5 1 calc GR . . E -1
H24C H -0.3498 0.3063 0.7948 0.203 Uiso 0.5 1 calc GR . . E -1
C25 C -0.570(3) 0.389(3) 0.740(2) 0.171(16) Uani 0.5 1 d D U . E -1
H25A H -0.6029 0.4366 0.7573 0.256 Uiso 0.5 1 calc GR . . E -1
H25B H -0.6078 0.3409 0.7537 0.256 Uiso 0.5 1 calc GR . . E -1
H25C H -0.5718 0.3917 0.6950 0.256 Uiso 0.5 1 calc GR . . E -1
C26 C -0.4098(17) 0.4578(15) 0.7874(9) 0.119(6) Uani 0.5 1 d . U . E -1
H26 H -0.4489 0.5062 0.7894 0.143 Uiso 0.5 1 calc R . . E -1
N4 N -0.459(2) 0.3840(17) 0.7607(9) 0.117(8) Uani 0.5 1 d D U . E -1
O7 O -0.3261(10) 0.4562(9) 0.8052(6) 0.136(5) Uani 0.5 1 d . U . E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.490(3) . ?
C1 O1 1.259(3) . ?
C1 O2 1.244(3) . ?
C7 C2 1.3900 . ?
C7 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C8 1.495(3) . ?
C5 C6 1.3900 . ?
C6 N1 1.405(3) . ?
C8 O3 1.209(4) . ?
C8 O4 1.315(4) . ?
C14 C9 1.3900 . ?
C14 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 N1 1.419(3) . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C12 1.554(3) 5_466 ?
C12 C13 1.3900 . ?
Cd1 O1 2.373(2) 4_556 ?
Cd1 O1 2.373(2) . ?
Cd1 O2 2.366(2) 4_556 ?
Cd1 O2 2.366(2) . ?
Cd1 O5 2.285(4) 4_556 ?
Cd1 O5 2.285(4) . ?
Cd1 O6 2.285(7) . ?
O5 C19A 1.2162 . ?
O5 C19B 1.110(11) . ?
C19A N3A 1.3640 . ?
C20A N3A 1.4534 . ?
C21A N3A 1.4501 . ?
C19B N3B 1.332(14) . ?
C20B N3B 1.42(2) . ?
C22B N3B 1.42(2) . ?
C17 N2 1.487(13) . ?
O6 C16 1.2172 . ?
C16 N2 1.3617 . ?
C18 N2 1.4546 . ?
C24 N4 1.46(2) . ?
C25 N4 1.45(2) . ?
C26 N4 1.47(4) . ?
C26 O7 1.11(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 119.4(2) . . ?
O2 C1 C2 119.3(2) . . ?
O2 C1 O1 121.3(3) . . ?
C2 C7 C6 120.0 . . ?
C7 C2 C1 120.88(14) . . ?
C3 C2 C1 119.12(14) . . ?
C3 C2 C7 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C4 C8 120.87(15) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C8 119.12(15) . . ?
C6 C5 C4 120.0 . . ?
C7 C6 N1 123.20(15) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 N1 116.79(15) . . ?
O3 C8 C4 122.8(2) . . ?
O3 C8 O4 124.4(3) . . ?
O4 C8 C4 112.8(2) . . ?
C9 C14 C13 120.0 . . ?
C14 C9 N1 123.81(17) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 N1 116.18(17) . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C12 119.8(2) . 5_466 ?
C11 C12 C13 120.0 . . ?
C13 C12 C12 120.2(2) . 5_466 ?
C12 C13 C14 120.0 . . ?
O1 Cd1 O1 168.87(11) 4_556 . ?
O2 Cd1 O1 54.83(7) 4_556 4_556 ?
O2 Cd1 O1 54.83(7) . . ?
O2 Cd1 O1 136.27(8) 4_556 . ?
O2 Cd1 O1 136.27(7) . 4_556 ?
O2 Cd1 O2 81.92(10) 4_556 . ?
O5 Cd1 O1 91.41(14) . . ?
O5 Cd1 O1 88.18(15) . 4_556 ?
O5 Cd1 O1 91.41(14) 4_556 4_556 ?
O5 Cd1 O1 88.18(15) 4_556 . ?
O5 Cd1 O2 86.87(13) . 4_556 ?
O5 Cd1 O2 96.32(14) . . ?
O5 Cd1 O2 96.32(14) 4_556 4_556 ?
O5 Cd1 O2 86.87(13) 4_556 . ?
O5 Cd1 O5 175.8(3) . 4_556 ?
O5 Cd1 O6 81.5(3) 4_556 . ?
O5 Cd1 O6 94.3(3) . . ?
O6 Cd1 O1 83.1(5) . 4_556 ?
O6 Cd1 O1 85.8(5) . . ?
O6 Cd1 O2 139.3(5) . . ?
O6 Cd1 O2 137.9(5) . 4_556 ?
C6 N1 C9 129.4(2) . . ?
C1 O1 Cd1 91.39(18) . . ?
C1 O2 Cd1 92.08(16) . . ?
C19A O5 Cd1 127.3(3) . . ?
C19B O5 Cd1 122.2(6) . . ?
O5 C19A N3A 125.9 . . ?
C19A N3A C20A 120.4 . . ?
C19A N3A C21A 121.8 . . ?
C21A N3A C20A 117.7 . . ?
O5 C19B N3B 119.0(12) . . ?
C19B N3B C20B 126.7(16) . . ?
C19B N3B C22B 117.9(15) . . ?
C20B N3B C22B 114.3(15) . . ?
C16 O6 Cd1 129.8(7) . . ?
O6 C16 N2 126.0 . . ?
C16 N2 C17 116.3(11) . . ?
C16 N2 C18 120.5 . . ?
C18 N2 C17 123.2(11) . . ?
O7 C26 N4 120.4(19) . . ?
C24 N4 C26 121(2) . . ?
C25 N4 C24 121(4) . . ?
C25 N4 C26 118(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.858
_oxdiff_exptl_absorpt_empirical_full_min 0.629
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_znflexlp
_database_code_depnum_ccdc_archive 'CCDC 1941473'
loop_
_audit_author_name
_audit_author_address
'Alessia Bacchi'
;University of Parma
Italy
;
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_znflexlp            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.926 Why?
RESPONSE: The triclinic data collection has been performed through a single phi scan, constrained to the geometry of the difractometer atthe syncrothon.
;
# Added during the CSD deposition process: Thursday 18 July 2019 12:01 PM
# end Validation Reply Form

_audit_creation_date             2019-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C82.25 H64.25 N7.5 O14.47 Zn4, 4(C3 H7 N O), 0.5(C6 H14 N2 O)'
_chemical_formula_sum            'C97.25 H99.25 N12.50 O18.96 Zn4'
_chemical_formula_weight         2007.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3195 1.4276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.2047(6)
_cell_length_b                   18.4315(6)
_cell_length_c                   28.6082(11)
_cell_angle_alpha                101.926(3)
_cell_angle_beta                 96.440(3)
_cell_angle_gamma                98.138(3)
_cell_volume                     7682.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20132
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.02
_cell_measurement_theta_min      2.12
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.868
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2084
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            98855
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.944
_diffrn_reflns_theta_min         1.472
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
_diffrn_measurement_method       'rotanting crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19085
_reflns_number_total             28924
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.081
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         28924
_refine_ls_number_restraints     1331
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.1061
_refine_ls_restrained_S_all      1.251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3141
_refine_ls_wR_factor_ref         0.3374
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C27
 1.494 with sigma of 0.02
 C92B-N12
 1.468 with sigma of 0.02
 N12-C91B
 1.455 with sigma of 0.02
 O19S-C90B
 1.197 with sigma of 0.02
 N12-C90B
 1.351 with sigma of 0.02
 C90A-N2A
 1.343 with sigma of 0.02
 O20S-C93B
 1.21 with sigma of 0.02
 C93B-N1AA
 1.363 with sigma of 0.02
 N1AA-C95B
 1.453 with sigma of 0.02
 N1AA-C91A
 1.461 with sigma of 0.02
 C95B-N2A
 1.461 with sigma of 0.02
 N2A-C13A
 1.461 with sigma of 0.02
 C92A-N1AA
 1.461 with sigma of 0.02
 N1AA-C93B
 1.351 with sigma of 0.02
 O6-O7
 2.223 with sigma of 0.04
 C88-C89
 2.55 with sigma of 0.04
 C91B-C92B
 2.447 with sigma of 0.04
 N12-O19S
 2.249 with sigma of 0.04
 C90B-C91B
 2.55 with sigma of 0.04
 C92B-C91B
 2.55 with sigma of 0.04
 C95B-C91A
 2.49 with sigma of 0.04
 C95B-C93B
 2.446 with sigma of 0.04
 O20S-N1AA
 2.298 with sigma of 0.04
 C95B-C13A
 2.45 with sigma of 0.04
 C92A-C93B
 2.4 with sigma of 0.04
 C93B-C91A
 2.506 with sigma of 0.04
 C57B-C56B \\sim C57A-C56A
 with sigma of 0.02
 C57B-C58B \\sim C57A-C58A
 with sigma of 0.02
 C56B-C55B \\sim C56A-C55A
 with sigma of 0.02
 C55B-C54B \\sim C55A-C54A
 with sigma of 0.02
 C54B-C59B \\sim C54A-C59A
 with sigma of 0.02
 C59B-C58B \\sim C59A-C58A
 with sigma of 0.02
 C57B-C55B \\sim C57A-C55A
 with sigma of 0.04
 C57B-C59B \\sim C57A-C59A
 with sigma of 0.04
 C56B-C54B \\sim C56A-C54A
 with sigma of 0.04
 C56B-C58B \\sim C56A-C58A
 with sigma of 0.04
 C55B-C59B \\sim C55A-C59A
 with sigma of 0.04
 C54B-C58B \\sim C54A-C58A
 with sigma of 0.04
 N12-C90B \\sim N12A-C4AA
 with sigma of 0.02
 O19S-C90B \\sim O19S-C4AA
 with sigma of 0.02
 N12-O19S \\sim N12A-O19S
 with sigma of 0.04
 O20S-C93B \\sim O21S-C90A
 with sigma of 0.02
 C93B-N1AA \\sim C90A-N2A
 with sigma of 0.02
 N1AA-C95B \\sim N2A-C92A
 with sigma of 0.02
 N1AA-C91A \\sim N2A-C13A
 with sigma of 0.02
 O20S-N1AA \\sim O21S-N2A
 with sigma of 0.04
 C93B-C95B \\sim C90A-C92A
 with sigma of 0.04
 C93B-C91A \\sim C90A-C13A
 with sigma of 0.04
 C95B-C91A \\sim C92A-C13A
 with sigma of 0.04
 C66-C63A \\sim C66-C63B
 with sigma of 0.02
 C65A-C60A \\sim C61B-C60B
 with sigma of 0.02
 C65A-C64A \\sim C61B-C62B
 with sigma of 0.02
 C60A-C61A \\sim C60B-C65B
 with sigma of 0.02
 C61A-C62A \\sim C65B-C64B
 with sigma of 0.02
 C62A-C63A \\sim C64B-C63B
 with sigma of 0.02
 C63A-C64A \\sim C63B-C62B
 with sigma of 0.02
 C66-C62A \\sim C66-C64B
 with sigma of 0.04
 C66-C64A \\sim C66-C62B
 with sigma of 0.04
 C65A-C61A \\sim C61B-C65B
 with sigma of 0.04
 C65A-C63A \\sim C61B-C63B
 with sigma of 0.04
 C60A-C62A \\sim C60B-C64B
 with sigma of 0.04
 C60A-C64A \\sim C60B-C62B
 with sigma of 0.04
 C61A-C63A \\sim C65B-C63B
 with sigma of 0.04
 C62A-C64A \\sim C64B-C62B
 with sigma of 0.04
 N5A-C60A \\sim N5A-C60B
 with sigma of 0.02
 N5B-C60A \\sim N5B-C60B
 with sigma of 0.02
 N5A-C65A \\sim N5A-C61B
 with sigma of 0.04
 N5A-C61A \\sim N5A-C65B
 with sigma of 0.04
 N5B-C65A \\sim N5B-C61B
 with sigma of 0.04
 N5B-C61A \\sim N5B-C65B
 with sigma of 0.04
 N12-C92B \\sim N12A-C6AA
 with sigma of 0.02
 N12-C91B \\sim N12A-C5AA
 with sigma of 0.02
 C90B-C92B \\sim C4AA-C6AA
 with sigma of 0.04
 C90B-C91B \\sim C4AA-C5AA
 with sigma of 0.04
 C92B-C91B \\sim C6AA-C5AA
 with sigma of 0.04
3. Restrained planarity
 C56A, C57A, C58A, C59A, C54A, C55A, N5A
 with sigma of 0.1
 C57B, C56B, C55B, C54B, C59B, C58B, N5A
 with sigma of 0.1
 C53B, C54B, C55B, C59B, C58B, C57B, N5B, C56B
 with sigma of 0.1
 C90B, N12, C92B, C91B, O19S
 with sigma of 0.1
 O20S, C93B, N1AA, C91A, C92A
 with sigma of 0.1
 C91B, C90B, C92B, N12, O19S
 with sigma of 0.1
 C95B, N2A, C13A, C90A, O21S
 with sigma of 0.1
 C66, C67, C71, C63A, C60A
 with sigma of 0.1
 C6AA, C5AA, N12A, C4AA
 with sigma of 0.1
4. Rigid bond restraints
 C12, C11, C10, C9, C8, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19, C18, C17, C16, C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C25, C24, C23, C22, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32, C31, C30, C29, C28, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C39, C34, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C45, C40, C41, C42, C43, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C51, C50, C49, C48, C47, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1AA, C0AA, C74, C73, C72, C2AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C71, C66, C67, C68, C69, C70
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O17S, C81, N9S, C82, C83
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C83, N9S, C81, O17S, C82
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C57B, C56B, C55B, C54B, C59B, C58B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C57A, C58A, C59A, C54A, C55A, C56A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C58B, C59B, C54B, C55B, C56B, C57B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, O7, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O11A, C53B, O10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C79, C80
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C89, N0AA, C87, O18S, C88
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C88, C89
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C92B, N12, C90B, O19S, C91B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C91B, C92B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C90B, N12, C92B, C91B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C93B, N1AA, C95B, C91A, O20S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C95B, N1AA, C91A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C95B, C91A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C13A, C95B, N2A, C90A, O21S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C93B, O20S, N1AA, C91A, C92A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13A, C95B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C55A, C54A, C59A, C58A, C57A, C56A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C59A, C58A, C57A, C56A, C55A, C54A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C66, C71, C70, C69, C68, C67
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C72, C2AA, C1AA, C0AA, C74, C73
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C61A, C60A, C65A, C64A, C63A, C62A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C60A, C61A, C62A, C63A, C64A, C65A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C90B, O19S, N12, C91B, C92B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C92A, N1AA, C93B, O20S, C91A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6AA, N12A, C4AA, C5AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6AA, N12A, C5AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C46: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C44 \\sim C43 \\sim C42 \\sim C41 \\sim C40 \\sim C45: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C35 \\sim C34 \\sim C39 \\sim C38 \\sim C37 \\sim C36: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C32 \\sim C31 \\sim C30 \\sim C29 \\sim C28 \\sim C33: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C2AA \\sim C1AA \\sim C0AA \\sim C74 \\sim C73 \\sim C72: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C6 \\sim C7 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
C13 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
C67 \\sim C66 \\sim C71 \\sim C70 \\sim C69 \\sim C68: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C58B \\sim C59B \\sim C54B \\sim C55B \\sim C56B \\sim C57B: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C58A \\sim C57A \\sim C56A \\sim C55A \\sim C54A \\sim C59A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
O11A \\sim C53B \\sim O10: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C80 \\sim C79: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C87 \\sim O18S \\sim N0AA \\sim C89 \\sim C88: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
C89 \\sim C88: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C90B \\sim O19S \\sim N12 \\sim C92B \\sim C91B: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
C93B \\sim N1AA \\sim C95B \\sim C91A \\sim O20S: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
O20S \\sim C93B \\sim N1AA \\sim C91A \\sim C92A \\sim C95B \\sim N2A \\sim
C90A \\sim C13A \\sim O21S: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C64B \\sim C63B \\sim C62B \\sim C61B \\sim C60B \\sim C65B: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C60A \\sim C61A \\sim C62A \\sim C63A \\sim C64A \\sim C65A \\sim N5A: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
N5B \\sim C60A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C90B \\sim N12 \\sim C92B \\sim C91B \\sim O19S: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
C90B \\sim N12 \\sim C92B \\sim C91B \\sim O19S \\sim C4AA \\sim N12A \\sim
C5AA \\sim C6AA: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C6AA \\sim C5AA: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(O7) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C79) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C80)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C78) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.1
Uanis(C79) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(O14)
\\sim Ueq, Uanis(C80) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N5B) \\sim Ueq, Uanis(N5A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.05
Uanis(C65B) \\sim Ueq, Uanis(C64B) \\sim Ueq, Uanis(C63B) \\sim Ueq,
Uanis(C62B) \\sim Ueq, Uanis(C61B) \\sim Ueq, Uanis(C60B) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.05
Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(N0AA) \\sim Ueq, Uanis(C87)
\\sim Ueq, Uanis(O18S) \\sim Ueq: with sigma of 0.025 and sigma for terminal
atoms of 0.05
Uanis(C13A) \\sim Ueq, Uanis(C95B) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C90A)
\\sim Ueq, Uanis(O21S) \\sim Ueq: with sigma of 0.1 and sigma for terminal
atoms of 0.2
Uanis(C92A) \\sim Ueq, Uanis(O20S) \\sim Ueq, Uanis(C93B) \\sim Ueq,
Uanis(N1AA) \\sim Ueq, Uanis(C91A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(N2A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C95B) \\sim Ueq, Uanis(C90A)
\\sim Ueq, Uanis(O21S) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C92B) \\sim Ueq, Uanis(C91B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C64B) \\sim Ueq, Uanis(C63B) \\sim Ueq, Uanis(C62B) \\sim Ueq,
Uanis(C61B) \\sim Ueq, Uanis(C60B) \\sim Ueq, Uanis(C65B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C54A) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C55A) \\sim Ueq,
Uanis(C56A) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C58A) \\sim Ueq, Uanis(N5A)
\\sim Ueq, Uanis(N5B) \\sim Ueq, Uanis(C65A) \\sim Ueq, Uanis(C60A) \\sim Ueq,
Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C63A) \\sim Ueq,
Uanis(C64A) \\sim Ueq, Uanis(C62B) \\sim Ueq, Uanis(C61B) \\sim Ueq,
Uanis(C60B) \\sim Ueq, Uanis(C65B) \\sim Ueq, Uanis(C64B) \\sim Ueq,
Uanis(C63B) \\sim Ueq, Uanis(C58B) \\sim Ueq, Uanis(C57B) \\sim Ueq,
Uanis(C56B) \\sim Ueq, Uanis(C55B) \\sim Ueq, Uanis(C54B) \\sim Ueq,
Uanis(C59B) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C61A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C65A) \\sim Ueq,
Uanis(C64A) \\sim Ueq, Uanis(C63A) \\sim Ueq, Uanis(C62A) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C4AA) \\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(C90B) \\sim Ueq, Uanis(C92B)
\\sim Ueq, Uanis(C91B) \\sim Ueq, Uanis(O19S) \\sim Ueq, Uanis(N12A) \\sim Ueq,
Uanis(C5AA) \\sim Ueq, Uanis(C6AA) \\sim Ueq: with sigma of 0.025 and sigma for
terminal atoms of 0.05
6. Others
 Fixed Sof: C58B(0.5) H58B(0.5) C57B(0.5) C56B(0.5) H56B(0.5) C55B(0.5)
 H55B(0.5) C54B(0.5) C59B(0.5) H59B(0.5) C56A(0.5) H56A(0.5) C55A(0.5)
 H55A(0.5) C54A(0.5) C59A(0.5) H59A(0.5) C58A(0.5) H58A(0.5) C57A(0.5) N5A(0.5)
 H5A(0.5) N5B(0.5) H5B(0.5) C61A(0.5) H61A(0.5) C62A(0.5) H62A(0.5) C63A(0.5)
 C64A(0.5) H64A(0.5) C65A(0.5) H65A(0.5) C60A(0.5) C62B(0.5) H62B(0.5)
 C61B(0.5) H61B(0.5) C60B(0.5) C65B(0.5) H65B(0.5) C64B(0.5) H64B(0.5)
 C63B(0.5) C53B(0.5) O11A(0.5) O14(0.5) C78(0.5) H78(0.5) N8(0.5) C80(0.5)
 H80A(0.5) H80B(0.5) H80C(0.5) C79(0.5) H79A(0.5) H79B(0.5) H79C(0.5) C75(0.75)
 H75(0.75) O20S(0.5) C93B(0.5) H93B(0.5) N1AA(0.5) C95B(0.5) H95A(0.5)
 H95B(0.5) H95C(0.5) C91A(0.5) H91D(0.5) H91E(0.5) H91F(0.5) N12(0.5) O19S(0.5)
 C90B(0.5) H90B(0.5) C92B(0.5) H92A(0.5) H92B(0.5) H92C(0.5) C91B(0.5)
 H91A(0.5) H91B(0.5) H91C(0.5) C53A(0.5) C4AA(0.5) H4AA(0.5) C5AA(0.5)
 H5AA(0.5) H5AB(0.5) H5AC(0.5) N12A(0.5) C6AA(0.5) H6AA(0.5) H6AB(0.5)
 H6AC(0.5) O21S(0.5) C90A(0.5) H90A(0.5) N2A(0.5) C92A(0.5) H92D(0.5) H92E(0.5)
 H92F(0.5) C13A(0.5) H13A(0.5) H13B(0.5) H13C(0.5)
 Fixed X: H95A(0.47878) H95B(0.38421) H95C(0.41494) H91D(0.51344)
 H91E(0.48897) H91F(0.58228) H89A(-0.10907) H89B(-0.20784) H89C(-0.1304) H92A(-
 0.0081) H92B(-0.04183) H92C(0.059669) H91A(-0.147659) H91B(-0.128551) H91C(-
 0.09889) H5AA(-0.12746) H5AB(-0.08588) H5AC(-0.081511) H6AA(0.09795)
 H6AB(0.0022) H6AC(0.02458) H92D(0.404699) H92E(0.37331) H92F(0.350841)
 H13A(0.536109) H13B(0.43112) H13C(0.48364)
 Fixed Y: H95A(-0.17532) H95B(-0.213971) H95C(-0.12706) H91D(-0.27605) H91E(-
 0.29125) H91F(-0.24414) H89A(-0.099951) H89B(-0.08566) H89C(-0.041511)
 H92A(0.51946) H92B(0.43314) H92C(0.46281) H91A(0.42158) H91B(0.42768)
 H91C(0.36231) H5AA(0.48884) H5AB(0.510961) H5AC(0.57197) H6AA(0.45237)
 H6AB(0.430749) H6AC(0.393861) H92D(-0.13153) H92E(-0.21896) H92F(-0.17048)
 H13A(-0.271199) H13B(-0.292581) H13C(-0.29185)
 Fixed Z: H95A(0.02961) H95B(0.036909) H95C(0.056589) H91D(0.118961)
 H91E(0.06269) H91F(0.08827) H89A(-0.334029) H89B(-0.34445) H89C(-0.364639)
 H92A(0.14487) H92B(0.12409) H92C(0.14502) H91A(0.169861) H91B(0.22566)
 H91C(0.18973) H5AA(0.169381) H5AB(0.12551) H5AC(0.17325) H6AA(0.14311)
 H6AB(0.11231) H6AC(0.155951) H92D(0.056829) H92E(0.04358) H92F(0.091181)
 H13A(0.114161) H13B(0.10559) H13C(0.06151)
7.a Free rotating group:
 O18S(C87,N0AA,C88,H88A,H88B,H88C)
7.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), N2(H2), C30(H30), C29(H29), C33(H33), C32(H32), N4(H4),
 C21(H21), C25(H25), C24(H24), C22(H22), C45(H45), C44(H44), C42(H42), C41(H41),
  C6(H6), C4(H4A), C3(H3A), C7(H7), N6(H6A), C51(H51), C47(H47), C48(H48),
 C50(H50), C81(H81), C13(H13), C12(H12), C10(H10), C9(H9), C15(H15), C19(H19),
 C18(H18), C16(H16), C36(H36), C38(H38), C39(H39), C35(H35), C73(H73),
 C2AA(H2AA), C1AA(H1AA), C74(H74), C84(H84), C67(H67), C68(H68), C70(H70),
 C71(H71), C58B(H58B), C56B(H56B), C55B(H55B), C59B(H59B), C56A(H56A),
 C55A(H55A), C59A(H59A), C58A(H58A), N5A(H5A), N5B(H5B), C61A(H61A), C62A(H62A),
  C64A(H64A), C65A(H65A), C62B(H62B), C61B(H61B), C65B(H65B), C64B(H64B),
 C78(H78), C75(H75), C87(H87), C93B(H93B), C90B(H90B), C4AA(H4AA), C90A(H90A)
7.c Fitted hexagon refined as free rotating group:
 C30(C29,C28,C33,C32,C31), C21(C20,C25,C24,C23,C22), C45(C44,C43,C42,C41,C40),
 C6(C5,C4,C3,C2,C7), C51(C46,C47,C48,C49,C50), C13(C12,C11,C10,C9,C8), C15(C14,
 C19,C18,C17,C16), C36(C37,C38,C39,C34,C35), C73(C72,C2AA,C1AA,C0AA,C74),
 C67(C68,C69,C70,C71,C66), C58B(C57B,C56B,C55B,C54B,C59B), C56A(C55A,C54A,C59A,
 C58A,C57A), C61A(C62A,C63A,C64A,C65A,C60A), C62B(C61B,C60B,C65B,C64B,C63B)
7.d Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C85(H85A,H85B,H85C), C86(H86A,H86B,
 H86C), C80(H80A,H80B,H80C), C79(H79A,H79B,H79C), C77(H77A,H77B,H77C), C76(H76A,
 H76B,H76C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn3 Zn 0.73313(4) 0.52137(3) 0.40625(3) 0.0511(2) Uani 1 1 d . . . . .
Zn2 Zn 0.80273(4) 0.37459(3) 0.34978(3) 0.0513(2) Uani 1 1 d . . . . .
Zn4 Zn 0.89898(4) 0.53434(3) 0.34750(3) 0.05018(19) Uani 1 1 d . . . . .
Zn1 Zn 0.70439(4) 0.47261(3) 0.28959(3) 0.0544(2) Uani 1 1 d . . . . .
O5 O 1.0001(2) -0.47845(19) 0.65536(16) 0.0540(9) Uani 1 1 d . . . . .
O8 O 0.0599(3) 1.3838(2) 0.59505(15) 0.0547(9) Uani 1 1 d . . . . .
O1 O 0.7844(2) 0.47645(18) 0.34912(14) 0.0488(8) Uani 1 1 d . . . . .
O13 O 0.2523(3) 0.4324(3) -0.2694(2) 0.0828(15) Uani 1 1 d . . . . .
O4 O 1.0683(2) -0.3709(2) 0.64128(18) 0.0614(11) Uani 1 1 d . . . . .
O2 O 0.7625(3) 0.3297(2) 0.40061(17) 0.0617(10) Uani 1 1 d . . . . .
O12 O 0.1033(3) 0.4121(2) -0.29421(16) 0.0573(10) Uani 1 1 d . . . . .
O9 O 0.1993(2) 1.37031(19) 0.58056(17) 0.0580(10) Uani 1 1 d . . . . .
O17S O 0.3778(3) 0.2224(3) 0.5635(2) 0.0795(14) Uani 1 1 d . U . . .
N9S N 0.2636(4) 0.2045(3) 0.6061(2) 0.0649(13) Uani 1 1 d . U . . .
N1 N 0.5436(3) 0.1740(2) 0.5395(2) 0.0558(12) Uani 1 1 d . . . . .
H1 H 0.4998 0.1917 0.5533 0.067 Uiso 1 1 calc R . . . .
N3 N 0.2267(3) 0.6194(3) 0.3265(2) 0.0612(13) Uani 1 1 d . . . . .
H3 H 0.1859 0.5851 0.3063 0.073 Uiso 1 1 calc R . . . .
N2 N 0.6689(3) -0.3057(2) 0.6234(2) 0.0603(13) Uani 1 1 d . . . . .
H2 H 0.6223 -0.3332 0.6305 0.072 Uiso 1 1 calc R . . . .
C30 C 0.3718(2) 0.62882(18) 0.37477(14) 0.0652(16) Uani 1 1 d . U . . .
H30 H 0.3565 0.6640 0.4005 0.078 Uiso 1 1 calc R . . . .
C29 C 0.4554(2) 0.6065(2) 0.37895(16) 0.0772(19) Uani 1 1 d G U . . .
H29 H 0.4972 0.6265 0.4076 0.093 Uiso 1 1 calc R . . . .
C28 C 0.4778(2) 0.5550(2) 0.34124(19) 0.083(2) Uani 1 1 d DG U . . .
C33 C 0.4166(3) 0.5258(2) 0.29935(16) 0.0813(19) Uani 1 1 d G U . . .
H33 H 0.4320 0.4906 0.2736 0.098 Uiso 1 1 calc R . . . .
C32 C 0.3331(3) 0.5481(2) 0.29517(14) 0.0684(16) Uani 1 1 d G U . . .
H32 H 0.2913 0.5282 0.2665 0.082 Uiso 1 1 calc R . . . .
C31 C 0.31064(18) 0.59962(19) 0.33288(15) 0.0589(15) Uani 1 1 d G U . . .
O3 O 0.6549(3) 0.4013(3) 0.4071(3) 0.104(2) Uani 1 1 d . . . . .
N4 N -0.0361(4) 1.0773(3) 0.4380(2) 0.0748(17) Uani 1 1 d . . . . .
H4 H -0.0931 1.0729 0.4261 0.090 Uiso 1 1 calc R . . . .
C26 C 0.9976(4) -0.4152(3) 0.6450(2) 0.0509(13) Uani 1 1 d . . . . .
C21 C 0.8279(2) -0.29565(17) 0.61477(17) 0.0647(17) Uani 1 1 d . U . . .
H21 H 0.8268 -0.2507 0.6035 0.078 Uiso 1 1 calc R . . . .
C20 C 0.74975(18) -0.33352(18) 0.62555(17) 0.0565(14) Uani 1 1 d G U . . .
C25 C 0.75144(18) -0.39926(18) 0.64201(16) 0.0572(15) Uani 1 1 d G U . . .
H25 H 0.6980 -0.4251 0.6494 0.069 Uiso 1 1 calc R . . . .
C24 C 0.8313(2) -0.42712(16) 0.64769(16) 0.0560(14) Uani 1 1 d G U . . .
H24 H 0.8325 -0.4720 0.6589 0.067 Uiso 1 1 calc R . . . .
C23 C 0.90951(17) -0.38925(18) 0.63691(16) 0.0536(14) Uani 1 1 d G U . . .
C22 C 0.90782(19) -0.32352(18) 0.62045(17) 0.0610(16) Uani 1 1 d G U . . .
H22 H 0.9613 -0.2976 0.6131 0.073 Uiso 1 1 calc R . . . .
C45 C 0.0081(2) 0.89808(18) 0.36506(13) 0.0628(15) Uani 1 1 d . U . . .
H45 H -0.0175 0.8628 0.3359 0.075 Uiso 1 1 calc R . . . .
C44 C -0.0301(2) 0.9616(2) 0.38007(15) 0.0634(16) Uani 1 1 d G U . . .
H44 H -0.0817 0.9697 0.3611 0.076 Uiso 1 1 calc R . . . .
C43 C 0.0073(2) 1.01325(17) 0.42277(16) 0.0670(16) Uani 1 1 d G U . . .
C42 C 0.0828(3) 1.00139(18) 0.45047(13) 0.0652(16) Uani 1 1 d G U . . .
H42 H 0.1083 1.0367 0.4797 0.078 Uiso 1 1 calc R . . . .
C41 C 0.1209(2) 0.93787(19) 0.43546(15) 0.0639(16) Uani 1 1 d G U . . .
H41 H 0.1725 0.9298 0.4544 0.077 Uiso 1 1 calc R . . . .
C40 C 0.0836(2) 0.88621(16) 0.39275(15) 0.0568(14) Uani 1 1 d G U . . .
C6 C 0.53591(19) 0.2680(2) 0.49468(16) 0.0592(15) Uani 1 1 d . U . . .
H6 H 0.4785 0.2729 0.5039 0.071 Uiso 1 1 calc R . . . .
C5 C 0.5840(2) 0.21698(18) 0.51084(14) 0.0524(13) Uani 1 1 d G U . . .
C4 C 0.6679(2) 0.20984(17) 0.49741(14) 0.0512(13) Uani 1 1 d G U . . .
H4A H 0.7008 0.1749 0.5085 0.061 Uiso 1 1 calc R . . . .
C3 C 0.70387(18) 0.25377(19) 0.46782(15) 0.0537(13) Uani 1 1 d G U . . .
H3A H 0.7613 0.2489 0.4586 0.064 Uiso 1 1 calc R . . . .
C2 C 0.6558(2) 0.3048(2) 0.45167(15) 0.0567(14) Uani 1 1 d G U . . .
C7 C 0.5718(2) 0.3120(2) 0.46509(16) 0.0667(17) Uani 1 1 d G U . . .
H7 H 0.5390 0.3469 0.4540 0.080 Uiso 1 1 calc R . . . .
N6 N 0.1290(4) 0.1516(3) -0.1796(2) 0.0836(18) Uani 1 1 d . . . . .
H6A H 0.0815 0.1167 -0.1918 0.100 Uiso 1 1 calc R . . . .
C51 C -0.05270(17) 1.18306(17) 0.49671(16) 0.0599(15) Uani 1 1 d . U . . .
H51 H -0.1151 1.1638 0.4929 0.072 Uiso 1 1 calc R . . . .
C46 C 0.0027(2) 1.14424(15) 0.46912(14) 0.0633(15) Uani 1 1 d G U . . .
C47 C 0.0940(2) 1.17239(18) 0.47476(15) 0.0633(15) Uani 1 1 d G U . . .
H47 H 0.1319 1.1459 0.4559 0.076 Uiso 1 1 calc R . . . .
C48 C 0.12983(17) 1.23934(17) 0.50799(16) 0.0622(16) Uani 1 1 d G U . . .
H48 H 0.1922 1.2586 0.5118 0.075 Uiso 1 1 calc R . . . .
C49 C 0.0744(2) 1.27815(15) 0.53558(13) 0.0546(13) Uani 1 1 d G U . . .
C50 C -0.0169(2) 1.25001(17) 0.52994(14) 0.0583(14) Uani 1 1 d G U . . .
H50 H -0.0548 1.2765 0.5488 0.070 Uiso 1 1 calc R . . . .
O16S O -0.2327(4) 1.0578(3) 0.4204(3) 0.0981(18) Uani 1 1 d . . . . .
C81 C 0.3316(4) 0.2460(3) 0.5929(3) 0.0642(16) Uani 1 1 d . U . . .
H81 H 0.3446 0.2982 0.6077 0.077 Uiso 1 1 calc R . . . .
C3AA C 0.1748(4) 0.3994(3) -0.2715(2) 0.0612(15) Uani 1 1 d . . . . .
N01R N -0.2828(5) 1.1241(3) 0.3662(3) 0.0869(19) Uani 1 1 d . . . . .
C13 C 0.5410(3) 0.08709(17) 0.59236(13) 0.0639(15) Uani 1 1 d . U . . .
H13 H 0.5128 0.1205 0.6133 0.077 Uiso 1 1 calc R . . . .
C12 C 0.5596(3) 0.0210(2) 0.60434(12) 0.0663(16) Uani 1 1 d G U . . .
H12 H 0.5441 0.0092 0.6335 0.080 Uiso 1 1 calc R . . . .
C11 C 0.6008(3) -0.02796(15) 0.57366(13) 0.0529(13) Uani 1 1 d G U . . .
C10 C 0.6234(2) -0.01072(15) 0.53099(12) 0.0503(12) Uani 1 1 d G U . . .
H10 H 0.6516 -0.0442 0.5100 0.060 Uiso 1 1 calc R . . . .
C9 C 0.6048(2) 0.05541(17) 0.51902(11) 0.0518(12) Uani 1 1 d G U . . .
H9 H 0.6203 0.0672 0.4899 0.062 Uiso 1 1 calc R . . . .
C8 C 0.5636(2) 0.10432(14) 0.54970(14) 0.0513(13) Uani 1 1 d G U . . .
C52 C 0.1147(4) 1.3493(3) 0.5725(2) 0.0531(14) Uani 1 1 d . . . . .
C15 C 0.6644(3) -0.14991(19) 0.55765(12) 0.0607(15) Uani 1 1 d . U . . .
H15 H 0.6825 -0.1369 0.5293 0.073 Uiso 1 1 calc R . . . .
C14 C 0.6212(3) -0.10194(15) 0.58776(14) 0.0535(13) Uani 1 1 d G U . . .
C19 C 0.5947(3) -0.12098(17) 0.62923(14) 0.0626(15) Uani 1 1 d G U . . .
H19 H 0.5652 -0.0882 0.6498 0.075 Uiso 1 1 calc R . . . .
C18 C 0.6114(3) -0.18799(19) 0.64059(13) 0.0619(15) Uani 1 1 d G U . . .
H18 H 0.5933 -0.2010 0.6689 0.074 Uiso 1 1 calc R . . . .
C17 C 0.6546(2) -0.23596(15) 0.61048(15) 0.0564(14) Uani 1 1 d G U . . .
C16 C 0.6811(3) -0.21692(18) 0.56901(13) 0.0636(15) Uani 1 1 d G U . . .
H16 H 0.7106 -0.2497 0.5484 0.076 Uiso 1 1 calc R . . . .
C82 C 0.2102(5) 0.2380(4) 0.6418(3) 0.0738(18) Uani 1 1 d . U . . .
H82A H 0.2366 0.2910 0.6552 0.111 Uiso 1 1 calc GR . . . .
H82B H 0.2098 0.2109 0.6679 0.111 Uiso 1 1 calc GR . . . .
H82C H 0.1485 0.2345 0.6262 0.111 Uiso 1 1 calc GR . . . .
C1 C 0.6939(4) 0.3478(4) 0.4178(3) 0.0665(17) Uani 1 1 d . . . . .
C36 C 0.2165(2) 0.81863(14) 0.38275(16) 0.0579(14) Uani 1 1 d . U . . .
H36 H 0.2552 0.8650 0.3969 0.070 Uiso 1 1 calc R . . . .
C37 C 0.1240(2) 0.81552(14) 0.37702(15) 0.0560(14) Uani 1 1 d G U . . .
C38 C 0.06730(15) 0.74764(17) 0.35631(15) 0.0563(14) Uani 1 1 d G U . . .
H38 H 0.0040 0.7455 0.3524 0.068 Uiso 1 1 calc R . . . .
C39 C 0.10320(18) 0.68288(14) 0.34134(15) 0.0496(12) Uani 1 1 d G U . . .
H39 H 0.0645 0.6365 0.3272 0.060 Uiso 1 1 calc R . . . .
C34 C 0.1958(2) 0.68599(14) 0.34707(15) 0.0531(13) Uani 1 1 d G U . . .
C35 C 0.25241(15) 0.75386(17) 0.36778(16) 0.0580(15) Uani 1 1 d G U . . .
H35 H 0.3157 0.7560 0.3717 0.070 Uiso 1 1 calc R . . . .
C73 C 0.0674(2) 0.2325(2) -0.22587(19) 0.0751(19) Uani 1 1 d . U . . .
H73 H 0.0097 0.2037 -0.2274 0.090 Uiso 1 1 calc R . . . .
C72 C 0.1423(3) 0.2144(2) -0.20114(19) 0.0760(19) Uani 1 1 d G U . . .
C2AA C 0.2267(2) 0.2565(3) -0.1988(2) 0.086(2) Uani 1 1 d G U . . .
H2AA H 0.2779 0.2441 -0.1819 0.104 Uiso 1 1 calc R . . . .
C1AA C 0.2363(2) 0.3167(3) -0.2213(2) 0.081(2) Uani 1 1 d G U . . .
H1AA H 0.2940 0.3454 -0.2197 0.097 Uiso 1 1 calc R . . . .
C0AA C 0.1614(3) 0.3347(2) -0.24599(17) 0.0617(15) Uani 1 1 d G U . . .
C74 C 0.0769(2) 0.2926(2) -0.24829(17) 0.0672(16) Uani 1 1 d G U . . .
H74 H 0.0258 0.3050 -0.2652 0.081 Uiso 1 1 calc R . . . .
C83 C 0.2357(7) 0.1257(4) 0.5832(4) 0.099(3) Uani 1 1 d . U . . .
H83A H 0.2791 0.1092 0.5622 0.148 Uiso 1 1 calc GR . . . .
H83B H 0.1764 0.1183 0.5639 0.148 Uiso 1 1 calc GR . . . .
H83C H 0.2327 0.0962 0.6080 0.148 Uiso 1 1 calc GR . . . .
C84 C -0.2942(5) 1.0813(4) 0.3980(3) 0.084(2) Uani 1 1 d . . . . .
H84 H -0.3537 1.0676 0.4042 0.101 Uiso 1 1 calc R . . . .
C67 C 0.2464(4) 0.0541(2) -0.0977(2) 0.098(3) Uani 1 1 d . U . . .
H67 H 0.2505 0.0039 -0.0954 0.118 Uiso 1 1 calc R . . . .
C68 C 0.1928(4) 0.0673(2) -0.13663(17) 0.087(2) Uani 1 1 d G U . . .
H68 H 0.1603 0.0262 -0.1610 0.104 Uiso 1 1 calc R . . . .
C69 C 0.1867(4) 0.1407(3) -0.13993(17) 0.083(2) Uani 1 1 d G U . . .
C70 C 0.2343(4) 0.20081(19) -0.1043(2) 0.104(3) Uani 1 1 d G U . . .
H70 H 0.2301 0.2509 -0.1065 0.125 Uiso 1 1 calc R . . . .
C71 C 0.2879(4) 0.1876(2) -0.06530(18) 0.097(3) Uani 1 1 d G U . . .
H71 H 0.3204 0.2286 -0.0409 0.117 Uiso 1 1 calc R . . . .
C66 C 0.2940(4) 0.1142(3) -0.06201(17) 0.098(3) Uani 1 1 d DG U . . .
C85 C -0.1945(6) 1.1513(5) 0.3570(4) 0.104(3) Uani 1 1 d . . . . .
H85A H -0.1709 1.2002 0.3790 0.156 Uiso 1 1 calc GR . . . .
H85B H -0.1978 1.1569 0.3235 0.156 Uiso 1 1 calc GR . . . .
H85C H -0.1547 1.1154 0.3621 0.156 Uiso 1 1 calc GR . . . .
C58B C 0.6316(13) 0.1169(7) 0.1721(7) 0.110(9) Uani 0.5 1 d D U P A 1
H58B H 0.6544 0.0712 0.1637 0.132 Uiso 0.5 1 calc R . P A 1
C57B C 0.5588(12) 0.1301(6) 0.1430(5) 0.126(8) Uani 0.5 1 d DG U P A 1
C56B C 0.5256(9) 0.1969(7) 0.1554(5) 0.108(6) Uani 0.5 1 d DG U P A 1
H56B H 0.4758 0.2059 0.1355 0.130 Uiso 0.5 1 calc R . P A 1
C55B C 0.5651(8) 0.2504(5) 0.1968(4) 0.079(4) Uani 0.5 1 d DG U P A 1
H55B H 0.5424 0.2961 0.2053 0.095 Uiso 0.5 1 calc R . P A 1
C54B C 0.6380(7) 0.2372(6) 0.2259(4) 0.077(4) Uani 0.5 1 d DG U P A 1
C59B C 0.6712(10) 0.1704(8) 0.2136(6) 0.101(8) Uani 0.5 1 d DG U P A 1
H59B H 0.7210 0.1614 0.2335 0.121 Uiso 0.5 1 calc R . P A 1
C86 C -0.3567(6) 1.1525(5) 0.3423(4) 0.100(3) Uani 1 1 d . . . . .
H86A H -0.3807 1.1180 0.3111 0.150 Uiso 1 1 calc GR . . . .
H86B H -0.3345 1.2024 0.3370 0.150 Uiso 1 1 calc GR . . . .
H86C H -0.4043 1.1563 0.3626 0.150 Uiso 1 1 calc GR . . . .
C56A C 0.5852(12) 0.2115(7) 0.1295(5) 0.136(8) Uani 0.5 1 d D U P A 2
H56A H 0.5535 0.2220 0.1018 0.163 Uiso 0.5 1 calc R . P A 2
C55A C 0.6295(12) 0.2702(5) 0.1671(5) 0.121(7) Uani 0.5 1 d DG U P A 2
H55A H 0.6282 0.3208 0.1651 0.145 Uiso 0.5 1 calc R . P A 2
C54A C 0.6759(11) 0.2548(7) 0.2076(5) 0.095(6) Uani 0.5 1 d DG U P A 2
C59A C 0.6779(13) 0.1807(8) 0.2106(6) 0.086(6) Uani 0.5 1 d DG U P A 2
H59A H 0.7096 0.1701 0.2383 0.103 Uiso 0.5 1 calc R . P A 2
C58A C 0.6336(14) 0.1220(5) 0.1730(7) 0.109(9) Uani 0.5 1 d DG U P A 2
H58A H 0.6349 0.0713 0.1750 0.131 Uiso 0.5 1 calc R . P A 2
C57A C 0.5872(13) 0.1374(6) 0.1324(6) 0.115(7) Uani 0.5 1 d DG U P A 2
N5A N 0.5468(13) 0.0776(12) 0.0978(7) 0.093(5) Uani 0.5 1 d D U P A 2
H5A H 0.5630 0.0333 0.0962 0.111 Uiso 0.5 1 calc R . P A 2
N5B N 0.5034(16) 0.0741(16) 0.1050(10) 0.136(9) Uani 0.5 1 d D U P A 1
H5B H 0.4896 0.0292 0.1109 0.163 Uiso 0.5 1 calc R . P A 1
O6 O 0.5888(4) 0.4931(4) 0.3065(3) 0.1073(19) Uani 1 1 d D U . . .
O7 O 0.6214(4) 0.5558(3) 0.3825(3) 0.127(2) Uani 1 1 d D U . . .
C27 C 0.5691(4) 0.5321(4) 0.3416(4) 0.094(2) Uani 1 1 d D U . . .
C61A C 0.4463(11) 0.0309(7) 0.0199(5) 0.125(6) Uani 0.5 1 d D U P A 2
H61A H 0.4694 -0.0146 0.0185 0.150 Uiso 0.5 1 calc R . P A 2
C62A C 0.3882(11) 0.0392(7) -0.0190(4) 0.114(6) Uani 0.5 1 d DG U P A 2
H62A H 0.3716 -0.0006 -0.0470 0.137 Uiso 0.5 1 calc R . P A 2
C63A C 0.3543(10) 0.1058(8) -0.0171(4) 0.114(8) Uani 0.5 1 d DG U P A 2
C64A C 0.3786(13) 0.1641(7) 0.0239(5) 0.144(7) Uani 0.5 1 d DG U P A 2
H64A H 0.3554 0.2096 0.0252 0.173 Uiso 0.5 1 calc R . P A 2
C65A C 0.4367(13) 0.1558(8) 0.0628(4) 0.146(7) Uani 0.5 1 d DG U P A 2
H65A H 0.4532 0.1957 0.0908 0.175 Uiso 0.5 1 calc R . P A 2
C60A C 0.4705(11) 0.0892(8) 0.0608(4) 0.144(8) Uani 0.5 1 d DG U P A 2
C62B C 0.4358(8) 0.1507(6) -0.0015(4) 0.094(5) Uani 0.5 1 d D U P A 1
H62B H 0.4517 0.1912 -0.0164 0.113 Uiso 0.5 1 calc R . P A 1
C61B C 0.4921(7) 0.1418(6) 0.0380(4) 0.100(5) Uani 0.5 1 d DG U P A 1
H61B H 0.5464 0.1763 0.0500 0.120 Uiso 0.5 1 calc R . P A 1
C60B C 0.4689(7) 0.0825(6) 0.0598(3) 0.098(6) Uani 0.5 1 d DG U P A 1
C65B C 0.3893(8) 0.0321(5) 0.0422(4) 0.087(4) Uani 0.5 1 d DG U P A 1
H65B H 0.3735 -0.0085 0.0571 0.105 Uiso 0.5 1 calc R . P A 1
C64B C 0.3330(6) 0.0409(6) 0.0027(4) 0.086(4) Uani 0.5 1 d DG U P A 1
H64B H 0.2787 0.0064 -0.0093 0.104 Uiso 0.5 1 calc R . P A 1
C63B C 0.3563(7) 0.1002(6) -0.0191(3) 0.090(7) Uani 0.5 1 d DG U P A 1
O10 O 0.7536(3) 0.2967(3) 0.2899(2) 0.0822(14) Uani 1 1 d . U . . .
C53B C 0.6870(10) 0.2971(8) 0.2726(6) 0.077(2) Uani 0.5 1 d . U P A 1
O11A O 0.7012(7) 0.3836(4) 0.2440(3) 0.068(2) Uani 0.5 1 d . U P A 2
O14 O 0.6551(5) 0.5342(4) 0.4641(3) 0.060(2) Uani 0.5 1 d . U P B -1
C78 C 0.5712(7) 0.5062(6) 0.4573(4) 0.049(2) Uani 0.5 1 d . U P B -1
H78 H 0.5413 0.4897 0.4250 0.058 Uiso 0.5 1 calc R . P B -1
N8 N 0.5255(7) 0.4992(6) 0.4917(5) 0.055(3) Uani 0.5 1 d . U P B -1
C80 C 0.5755(10) 0.5248(9) 0.5414(5) 0.058(3) Uani 0.5 1 d . U P B -1
H80A H 0.6211 0.4932 0.5458 0.087 Uiso 0.5 1 calc GR . P B -1
H80B H 0.5337 0.5208 0.5648 0.087 Uiso 0.5 1 calc GR . P B -1
H80C H 0.6048 0.5772 0.5465 0.087 Uiso 0.5 1 calc GR . P B -1
C79 C 0.4364(10) 0.4704(8) 0.4864(7) 0.060(3) Uani 0.5 1 d . U P B -1
H79A H 0.4067 0.5045 0.5079 0.090 Uiso 0.5 1 calc GR . P B -1
H79B H 0.4291 0.4211 0.4946 0.090 Uiso 0.5 1 calc GR . P B -1
H79C H 0.4094 0.4651 0.4529 0.090 Uiso 0.5 1 calc GR . P B -1
C75 C 0.8146(4) 0.4804(4) 0.4947(3) 0.0522(19) Uani 0.75 1 d . . P . .
H75 H 0.7670 0.4963 0.5109 0.063 Uiso 0.75 1 calc R . P . .
N7 N 0.8631(4) 0.4369(3) 0.5139(2) 0.0637(14) Uani 1 1 d . . . . .
C77 C 0.8425(4) 0.4096(3) 0.5563(2) 0.0610(15) Uani 1 1 d . . . . .
H77A H 0.7922 0.4316 0.5685 0.092 Uiso 1 1 calc GR . . . .
H77B H 0.8953 0.4242 0.5813 0.092 Uiso 1 1 calc GR . . . .
H77C H 0.8262 0.3547 0.5475 0.092 Uiso 1 1 calc GR . . . .
C76 C 0.9354(4) 0.4074(4) 0.4891(3) 0.0741(19) Uani 1 1 d . . . . .
H76A H 0.9145 0.3547 0.4724 0.111 Uiso 1 1 calc GR . . . .
H76B H 0.9883 0.4110 0.5130 0.111 Uiso 1 1 calc GR . . . .
H76C H 0.9511 0.4370 0.4656 0.111 Uiso 1 1 calc GR . . . .
O15 O 0.8261(3) 0.5020(3) 0.4578(2) 0.0950(19) Uani 1 1 d . . . . .
O18S O -0.0398(6) 0.0607(5) -0.2282(3) 0.174(4) Uani 1 1 d . U . C -1
C87 C -0.0552(6) 0.0100(5) -0.2629(4) 0.153(5) Uani 1 1 d G U . C -1
H87 H -0.0107 -0.0211 -0.2677 0.184 Uiso 1 1 calc R . . C -1
N0AA N -0.1314(8) -0.0078(6) -0.2968(3) 0.185(5) Uani 1 1 d G U . C -1
C88 C -0.2070(7) 0.0331(10) -0.2951(5) 0.266(10) Uani 1 1 d DG U . C -1
H88A H -0.1884 0.0817 -0.2737 0.400 Uiso 1 1 d G . . C -1
H88B H -0.2272 0.0390 -0.3269 0.400 Uiso 1 1 d G . . C -1
H88C H -0.2552 0.0054 -0.2837 0.400 Uiso 1 1 d G . . C -1
O20S O 0.5290(15) -0.0624(8) 0.1247(11) 0.120(7) Uani 0.5 1 d D U P D 2
C93B C 0.5415(13) -0.1290(9) 0.1193(8) 0.126(7) Uani 0.5 1 d D U P D 2
H93B H 0.5988 -0.1387 0.1307 0.152 Uiso 0.5 1 calc R . P D 2
N1AA N 0.4760(14) -0.1875(9) 0.0978(8) 0.166(7) Uani 0.5 1 d D U P D 2
C95B C 0.421(2) -0.1764(19) 0.0541(11) 0.206(13) Uani 0.5 1 d D U P E 1
H95A H 0.4788 -0.1753 0.0296 0.308 Uiso 0.5 1 d R . P F 1
H95B H 0.3842 -0.2140 0.0369 0.308 Uiso 0.5 1 d R . P G 1
H95C H 0.4149 -0.1271 0.0566 0.308 Uiso 0.5 1 d R . P H 1
C91A C 0.498(3) -0.2641(12) 0.0924(19) 0.233(15) Uani 0.5 1 d D U P D 2
H91D H 0.5134 -0.2760 0.1190 0.350 Uiso 0.5 1 d R . P I 2
H91E H 0.4890 -0.2913 0.0627 0.350 Uiso 0.5 1 d R . P J 2
H91F H 0.5823 -0.2441 0.0883 0.350 Uiso 0.5 1 d R . P K 2
C89 C -0.1470(12) -0.0651(11) -0.3363(7) 0.228(9) Uani 1 1 d D U . C -1
H89A H -0.1091 -0.1000 -0.3340 0.343 Uiso 1 1 d R . . L -1
H89B H -0.2078 -0.0857 -0.3444 0.343 Uiso 1 1 d R . . M -1
H89C H -0.1304 -0.0415 -0.3646 0.343 Uiso 1 1 d R . . N -1
N12 N -0.0178(11) 0.4601(10) 0.1981(8) 0.161(7) Uani 0.5 1 d D U P O 1
O19S O 0.1209(6) 0.5249(6) 0.2394(3) 0.073(3) Uani 0.5 1 d D U P . .
C90B C 0.0481(10) 0.4918(9) 0.2360(8) 0.114(6) Uani 0.5 1 d D U P O 1
H90B H 0.0314 0.4857 0.2661 0.137 Uiso 0.5 1 calc R . P O 1
C92B C 0.009(3) 0.474(2) 0.1503(11) 0.205(12) Uani 0.5 1 d D U P O 1
H92A H -0.0081 0.5195 0.1449 0.307 Uiso 0.5 1 d R . P P 1
H92B H -0.0418 0.4331 0.1241 0.307 Uiso 0.5 1 d R . P Q 1
H92C H 0.0597 0.4628 0.1450 0.307 Uiso 0.5 1 d R . P R 1
C91B C -0.1066(14) 0.4193(17) 0.1925(11) 0.192(10) Uani 0.5 1 d D U P O 1
H91A H -0.1477 0.4216 0.1699 0.288 Uiso 0.5 1 d R . P S 1
H91B H -0.1286 0.4277 0.2257 0.288 Uiso 0.5 1 d R . P T 1
H91C H -0.0989 0.3623 0.1897 0.288 Uiso 0.5 1 d R . P U 1
C53A C 0.7175(10) 0.3192(7) 0.2489(5) 0.062(3) Uani 0.5 1 d . . P A 2
O11B O 0.6449(6) 0.3532(5) 0.2828(4) 0.067(4) Uani 0.468(16) 1 d . . . A -1
C4AA C 0.0494(13) 0.5227(16) 0.2244(9) 0.137(8) Uani 0.5 1 d D U P O 2
H4AA H 0.0158 0.5416 0.2488 0.164 Uiso 0.5 1 calc R . P O 2
C5AA C -0.0796(17) 0.5222(18) 0.1604(10) 0.161(9) Uani 0.5 1 d D U P O 2
H5AA H -0.1275 0.4888 0.1694 0.241 Uiso 0.5 1 d R . P V 2
H5AB H -0.0859 0.5110 0.1255 0.241 Uiso 0.5 1 d R . P W 2
H5AC H -0.0815 0.5720 0.1733 0.241 Uiso 0.5 1 d R . P X 2
N12A N -0.0028(13) 0.4999(12) 0.1800(7) 0.156(7) Uani 0.5 1 d D U P O 2
C6AA C 0.026(3) 0.432(2) 0.1477(14) 0.230(14) Uani 0.5 1 d D U P O 2
H6AA H 0.0979 0.4524 0.1431 0.345 Uiso 0.5 1 d R . P Y 2
H6AB H 0.0022 0.4307 0.1123 0.345 Uiso 0.5 1 d R . P Z 2
H6AC H 0.0246 0.3939 0.1560 0.345 Uiso 0.5 1 d R . P A 2
O21S O 0.500(2) -0.0670(16) 0.1315(12) 0.153(9) Uani 0.5 1 d D U P E 1
C90A C 0.520(2) -0.1314(19) 0.1333(11) 0.178(8) Uani 0.5 1 d D U P E 1
H90A H 0.5583 -0.1400 0.1595 0.214 Uiso 0.5 1 calc R . P E 1
N2A N 0.4820(14) -0.1860(15) 0.0946(8) 0.180(8) Uani 0.5 1 d D U P E 1
C92A C 0.3876(16) -0.177(2) 0.0796(17) 0.245(16) Uani 0.5 1 d D U P D 2
H92D H 0.4047 -0.1315 0.0568 0.368 Uiso 0.5 1 d R . P B 2
H92E H 0.3733 -0.2190 0.0436 0.368 Uiso 0.5 1 d R . P C 2
H92F H 0.3508 -0.1705 0.0912 0.368 Uiso 0.5 1 d R . P D 2
C13A C 0.500(3) -0.2630(19) 0.0903(17) 0.208(12) Uani 0.5 1 d D U P E 1
H13A H 0.5361 -0.2712 0.1142 0.312 Uiso 0.5 1 d R . P E 1
H13B H 0.4311 -0.2926 0.1056 0.312 Uiso 0.5 1 d R . P F 1
H13C H 0.4836 -0.2919 0.0615 0.312 Uiso 0.5 1 d R . P G 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn3 O1 1.968(4) . ?
Zn3 O9 2.050(4) 2_676 ?
Zn3 O3 2.365(6) . ?
Zn3 O7 1.994(5) . ?
Zn3 O14 2.135(9) . ?
Zn3 O15 2.047(4) . ?
Zn2 Zn4 3.1138(8) . ?
Zn2 Zn1 3.1523(8) . ?
Zn2 O1 1.940(3) . ?
Zn2 O4 1.962(4) 2_756 ?
Zn2 O2 1.930(4) . ?
Zn2 O10 1.986(5) . ?
Zn4 Zn1 3.1562(9) . ?
Zn4 O5 1.966(3) 2_756 ?
Zn4 O8 1.961(4) 2_676 ?
Zn4 O1 1.921(4) . ?
Zn4 O12 1.979(4) 2_665 ?
Zn1 O1 1.961(4) . ?
Zn1 O13 2.002(4) 2_665 ?
Zn1 O6 1.941(5) . ?
Zn1 O11A 1.864(8) . ?
Zn1 O11B 2.218(9) . ?
O5 Zn4 1.966(3) 2_756 ?
O5 C26 1.265(6) . ?
O8 Zn4 1.961(4) 2_676 ?
O8 C52 1.270(7) . ?
O13 Zn1 2.002(4) 2_665 ?
O13 C3AA 1.236(7) . ?
O4 Zn2 1.962(4) 2_756 ?
O4 C26 1.282(7) . ?
O2 C1 1.260(8) . ?
O12 Zn4 1.979(4) 2_665 ?
O12 C3AA 1.278(7) . ?
O9 Zn3 2.050(4) 2_676 ?
O9 C52 1.271(6) . ?
O17S C81 1.207(8) . ?
N9S C81 1.334(8) . ?
N9S C82 1.466(9) . ?
N9S C83 1.446(8) . ?
N1 C5 1.385(5) . ?
N1 C8 1.440(4) . ?
N3 C31 1.379(5) . ?
N3 C34 1.416(5) . ?
N2 C20 1.397(5) . ?
N2 C17 1.447(4) . ?
C30 C29 1.3900 . ?
C30 C31 1.3900 . ?
C29 C28 1.3900 . ?
C28 C33 1.3900 . ?
C28 C27 1.507(7) . ?
C33 C32 1.3900 . ?
C32 C31 1.3900 . ?
O3 C1 1.293(7) . ?
N4 C43 1.446(5) . ?
N4 C46 1.374(6) . ?
C26 C23 1.495(5) . ?
C21 C20 1.3900 . ?
C21 C22 1.3900 . ?
C20 C25 1.3900 . ?
C25 C24 1.3900 . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
C45 C44 1.3900 . ?
C45 C40 1.3900 . ?
C44 C43 1.3900 . ?
C43 C42 1.3900 . ?
C42 C41 1.3900 . ?
C41 C40 1.3900 . ?
C40 C37 1.524(3) . ?
C6 C5 1.3900 . ?
C6 C7 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C2 C7 1.3900 . ?
C2 C1 1.487(7) . ?
N6 C72 1.420(6) . ?
N6 C69 1.421(7) . ?
C51 C46 1.3900 . ?
C51 C50 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C49 C52 1.505(6) . ?
O16S C84 1.253(9) . ?
C3AA C0AA 1.524(6) . ?
N01R C84 1.331(11) . ?
N01R C85 1.438(11) . ?
N01R C86 1.466(11) . ?
C13 C12 1.3900 . ?
C13 C8 1.3900 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C11 C14 1.561(3) . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C15 C14 1.3900 . ?
C15 C16 1.3900 . ?
C14 C19 1.3900 . ?
C19 C18 1.3900 . ?
C18 C17 1.3900 . ?
C17 C16 1.3900 . ?
C36 C37 1.3900 . ?
C36 C35 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C34 1.3900 . ?
C34 C35 1.3900 . ?
C73 C72 1.3900 . ?
C73 C74 1.3900 . ?
C72 C2AA 1.3900 . ?
C2AA C1AA 1.3900 . ?
C1AA C0AA 1.3900 . ?
C0AA C74 1.3900 . ?
C67 C68 1.3900 . ?
C67 C66 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C71 C66 1.3900 . ?
C66 C63A 1.542(8) . ?
C66 C63B 1.552(7) . ?
C58B C57B 1.3900 . ?
C58B C59B 1.3900 . ?
C57B C56B 1.3900 . ?
C57B N5B 1.43(3) . ?
C56B C55B 1.3900 . ?
C55B C54B 1.3900 . ?
C54B C59B 1.3900 . ?
C54B C53B 1.577(18) . ?
C56A C55A 1.3900 . ?
C56A C57A 1.3900 . ?
C55A C54A 1.3900 . ?
C54A C59A 1.3900 . ?
C54A C53A 1.498(17) . ?
C59A C58A 1.3900 . ?
C58A C57A 1.3900 . ?
C57A N5A 1.34(2) . ?
N5A C60A 1.55(2) . ?
N5B C60B 1.39(3) . ?
O6 C27 1.201(12) . ?
O7 C27 1.295(12) . ?
C61A C62A 1.3900 . ?
C61A C60A 1.3900 . ?
C62A C63A 1.3900 . ?
C63A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C65A C60A 1.3900 . ?
C62B C61B 1.3900 . ?
C62B C63B 1.3900 . ?
C61B C60B 1.3900 . ?
C60B C65B 1.3900 . ?
C65B C64B 1.3900 . ?
C64B C63B 1.3900 . ?
O10 C53B 1.079(16) . ?
O10 C53A 1.404(14) . ?
C53B O11B 1.291(16) . ?
O11A C53A 1.278(14) . ?
O14 C78 1.283(13) . ?
C78 N8 1.285(15) . ?
N8 C80 1.483(19) . ?
N8 C79 1.36(2) . ?
C75 N7 1.322(7) . ?
C75 O15 1.225(9) . ?
N7 C77 1.453(8) . ?
N7 C76 1.480(9) . ?
O18S C87 1.1908 . ?
C87 N0AA 1.3786 . ?
N0AA C88 1.4611 . ?
N0AA C89 1.351(17) . ?
O20S C93B 1.249(13) . ?
C93B N1AA 1.348(11) . ?
N1AA C91A 1.478(14) . ?
N1AA C92A 1.443(18) . ?
C95B N2A 1.459(18) . ?
N12 C90B 1.360(14) . ?
N12 C92B 1.526(16) . ?
N12 C91B 1.425(15) . ?
O19S C90B 1.169(13) . ?
O19S C4AA 1.115(17) . ?
C4AA N12A 1.370(18) . ?
C5AA N12A 1.39(2) . ?
N12A C6AA 1.55(2) . ?
O21S C90A 1.28(2) . ?
C90A N2A 1.343(14) . ?
N2A C13A 1.466(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn3 O9 99.64(16) . 2_676 ?
O1 Zn3 O3 89.9(2) . . ?
O1 Zn3 O7 107.2(3) . . ?
O1 Zn3 O14 161.7(2) . . ?
O1 Zn3 O15 97.8(2) . . ?
O9 Zn3 O3 169.1(2) 2_676 . ?
O9 Zn3 O14 98.7(2) 2_676 . ?
O7 Zn3 O9 89.52(19) . 2_676 ?
O7 Zn3 O3 92.7(2) . . ?
O7 Zn3 O14 73.0(3) . . ?
O7 Zn3 O15 154.9(3) . . ?
O14 Zn3 O3 71.9(3) . . ?
O15 Zn3 O9 88.13(19) . 2_676 ?
O15 Zn3 O3 85.34(19) . . ?
O15 Zn3 O14 82.7(3) . . ?
Zn4 Zn2 Zn1 60.485(19) . . ?
O1 Zn2 Zn4 36.03(11) . . ?
O1 Zn2 Zn1 36.32(11) . . ?
O1 Zn2 O4 109.84(15) . 2_756 ?
O1 Zn2 O10 116.3(2) . . ?
O4 Zn2 Zn4 74.19(11) 2_756 . ?
O4 Zn2 Zn1 126.87(12) 2_756 . ?
O4 Zn2 O10 104.3(2) 2_756 . ?
O2 Zn2 Zn4 133.50(14) . . ?
O2 Zn2 Zn1 128.80(12) . . ?
O2 Zn2 O1 118.77(18) . . ?
O2 Zn2 O4 101.98(18) . 2_756 ?
O2 Zn2 O10 103.8(2) . . ?
O10 Zn2 Zn4 122.27(18) . . ?
O10 Zn2 Zn1 80.30(16) . . ?
Zn2 Zn4 Zn1 60.360(19) . . ?
O5 Zn4 Zn2 79.20(11) 2_756 . ?
O5 Zn4 Zn1 124.70(12) 2_756 . ?
O5 Zn4 O12 108.11(17) 2_756 2_665 ?
O8 Zn4 Zn2 124.18(12) 2_676 . ?
O8 Zn4 Zn1 130.15(11) 2_676 . ?
O8 Zn4 O5 103.02(16) 2_676 2_756 ?
O8 Zn4 O12 102.89(17) 2_676 2_665 ?
O1 Zn4 Zn2 36.46(9) . . ?
O1 Zn4 Zn1 36.03(11) . . ?
O1 Zn4 O5 115.63(14) . 2_756 ?
O1 Zn4 O8 113.29(17) . 2_676 ?
O1 Zn4 O12 112.72(16) . 2_665 ?
O12 Zn4 Zn2 129.91(12) 2_665 . ?
O12 Zn4 Zn1 77.24(12) 2_665 . ?
Zn2 Zn1 Zn4 59.155(18) . . ?
O1 Zn1 Zn2 35.88(10) . . ?
O1 Zn1 Zn4 35.18(11) . . ?
O1 Zn1 O13 105.06(18) . 2_665 ?
O1 Zn1 O11B 92.9(3) . . ?
O13 Zn1 Zn2 132.24(13) 2_665 . ?
O13 Zn1 Zn4 73.91(14) 2_665 . ?
O13 Zn1 O11B 158.9(3) 2_665 . ?
O6 Zn1 Zn2 116.20(18) . . ?
O6 Zn1 Zn4 129.8(2) . . ?
O6 Zn1 O1 108.4(3) . . ?
O6 Zn1 O13 99.7(2) . 2_665 ?
O6 Zn1 O11B 84.5(3) . . ?
O11A Zn1 Zn2 77.2(3) . . ?
O11A Zn1 Zn4 111.6(3) . . ?
O11A Zn1 O1 111.3(3) . . ?
O11A Zn1 O13 115.7(3) . 2_665 ?
O11A Zn1 O6 115.5(4) . . ?
O11B Zn1 Zn2 60.5(2) . . ?
O11B Zn1 Zn4 119.1(2) . . ?
C26 O5 Zn4 126.6(4) . 2_756 ?
C52 O8 Zn4 121.8(4) . 2_676 ?
Zn2 O1 Zn3 111.50(18) . . ?
Zn2 O1 Zn1 107.80(17) . . ?
Zn4 O1 Zn3 110.32(17) . . ?
Zn4 O1 Zn2 107.51(16) . . ?
Zn4 O1 Zn1 108.79(18) . . ?
Zn1 O1 Zn3 110.79(16) . . ?
C3AA O13 Zn1 129.6(4) . 2_665 ?
C26 O4 Zn2 134.2(3) . 2_756 ?
C1 O2 Zn2 118.8(4) . . ?
C3AA O12 Zn4 124.4(4) . 2_665 ?
C52 O9 Zn3 126.6(3) . 2_676 ?
C81 N9S C82 121.5(5) . . ?
C81 N9S C83 121.1(6) . . ?
C83 N9S C82 117.3(6) . . ?
C5 N1 C8 128.8(4) . . ?
C31 N3 C34 130.3(4) . . ?
C20 N2 C17 126.1(4) . . ?
C29 C30 C31 120.0 . . ?
C28 C29 C30 120.0 . . ?
C29 C28 C33 120.0 . . ?
C29 C28 C27 123.2(5) . . ?
C33 C28 C27 116.7(5) . . ?
C32 C33 C28 120.0 . . ?
C33 C32 C31 120.0 . . ?
N3 C31 C30 122.9(4) . . ?
N3 C31 C32 117.1(4) . . ?
C32 C31 C30 120.0 . . ?
C1 O3 Zn3 123.5(4) . . ?
C46 N4 C43 126.4(5) . . ?
O5 C26 O4 123.0(5) . . ?
O5 C26 C23 119.7(5) . . ?
O4 C26 C23 117.3(4) . . ?
C20 C21 C22 120.0 . . ?
C21 C20 N2 122.5(3) . . ?
C21 C20 C25 120.0 . . ?
C25 C20 N2 117.4(3) . . ?
C20 C25 C24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C24 C23 C26 121.6(3) . . ?
C22 C23 C26 118.4(3) . . ?
C22 C23 C24 120.0 . . ?
C23 C22 C21 120.0 . . ?
C44 C45 C40 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C43 N4 118.3(3) . . ?
C42 C43 N4 121.6(3) . . ?
C42 C43 C44 120.0 . . ?
C43 C42 C41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C45 C40 C37 120.0(3) . . ?
C41 C40 C45 120.0 . . ?
C41 C40 C37 120.0(3) . . ?
C5 C6 C7 120.0 . . ?
N1 C5 C6 117.1(3) . . ?
N1 C5 C4 122.9(3) . . ?
C6 C5 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 118.6(3) . . ?
C7 C2 C1 121.3(3) . . ?
C2 C7 C6 120.0 . . ?
C72 N6 C69 124.9(5) . . ?
C46 C51 C50 120.0 . . ?
N4 C46 C51 117.2(3) . . ?
N4 C46 C47 122.7(3) . . ?
C47 C46 C51 120.0 . . ?
C46 C47 C48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 C52 119.4(3) . . ?
C50 C49 C52 120.6(3) . . ?
C49 C50 C51 120.0 . . ?
O17S C81 N9S 125.1(6) . . ?
O13 C3AA O12 127.1(5) . . ?
O13 C3AA C0AA 117.7(5) . . ?
O12 C3AA C0AA 115.2(5) . . ?
C84 N01R C85 121.0(8) . . ?
C84 N01R C86 123.0(8) . . ?
C85 N01R C86 115.7(7) . . ?
C12 C13 C8 120.0 . . ?
C11 C12 C13 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C14 119.2(2) . . ?
C10 C11 C14 120.8(2) . . ?
C9 C10 C11 120.0 . . ?
C10 C9 C8 120.0 . . ?
C13 C8 N1 117.5(3) . . ?
C9 C8 N1 122.5(3) . . ?
C9 C8 C13 120.0 . . ?
O8 C52 O9 123.9(5) . . ?
O8 C52 C49 116.3(4) . . ?
O9 C52 C49 119.8(5) . . ?
C14 C15 C16 120.0 . . ?
C15 C14 C11 119.2(2) . . ?
C15 C14 C19 120.0 . . ?
C19 C14 C11 120.8(2) . . ?
C18 C19 C14 120.0 . . ?
C17 C18 C19 120.0 . . ?
C18 C17 N2 117.9(3) . . ?
C18 C17 C16 120.0 . . ?
C16 C17 N2 122.1(3) . . ?
C17 C16 C15 120.0 . . ?
O2 C1 O3 123.0(6) . . ?
O2 C1 C2 118.2(5) . . ?
O3 C1 C2 118.8(6) . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C40 120.6(2) . . ?
C38 C37 C40 119.4(2) . . ?
C38 C37 C36 120.0 . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C34 120.0 . . ?
C39 C34 N3 116.2(3) . . ?
C39 C34 C35 120.0 . . ?
C35 C34 N3 123.5(3) . . ?
C34 C35 C36 120.0 . . ?
C72 C73 C74 120.0 . . ?
C73 C72 N6 117.7(4) . . ?
C73 C72 C2AA 120.0 . . ?
C2AA C72 N6 122.3(4) . . ?
C1AA C2AA C72 120.0 . . ?
C2AA C1AA C0AA 120.0 . . ?
C1AA C0AA C3AA 118.6(3) . . ?
C74 C0AA C3AA 121.4(3) . . ?
C74 C0AA C1AA 120.0 . . ?
C0AA C74 C73 120.0 . . ?
O16S C84 N01R 125.1(8) . . ?
C68 C67 C66 120.0 . . ?
C69 C68 C67 120.0 . . ?
C68 C69 N6 118.1(4) . . ?
C68 C69 C70 120.0 . . ?
C70 C69 N6 121.9(4) . . ?
C71 C70 C69 120.0 . . ?
C70 C71 C66 120.0 . . ?
C67 C66 C63A 124.2(6) . . ?
C67 C66 C63B 120.5(5) . . ?
C71 C66 C67 120.0 . . ?
C71 C66 C63A 115.8(6) . . ?
C71 C66 C63B 119.5(5) . . ?
C57B C58B C59B 120.0 . . ?
C58B C57B N5B 124.3(14) . . ?
C56B C57B C58B 120.0 . . ?
C56B C57B N5B 114.7(14) . . ?
C57B C56B C55B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C55B C54B C59B 120.0 . . ?
C55B C54B C53B 122.0(10) . . ?
C59B C54B C53B 118.0(10) . . ?
C54B C59B C58B 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C55A C54A C59A 120.0 . . ?
C55A C54A C53A 118.5(9) . . ?
C59A C54A C53A 121.3(9) . . ?
C58A C59A C54A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
N5A C57A C56A 123.9(14) . . ?
N5A C57A C58A 116.1(14) . . ?
C57A N5A C60A 117.7(17) . . ?
C60B N5B C57B 127(2) . . ?
C27 O6 Zn1 131.4(7) . . ?
C27 O7 Zn3 129.6(5) . . ?
O6 C27 C28 121.3(9) . . ?
O6 C27 O7 124.2(7) . . ?
O7 C27 C28 114.5(8) . . ?
C62A C61A C60A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C62A C63A C66 118.3(8) . . ?
C62A C63A C64A 120.0 . . ?
C64A C63A C66 121.6(8) . . ?
C63A C64A C65A 120.0 . . ?
C60A C65A C64A 120.0 . . ?
C61A C60A N5A 114.5(11) . . ?
C65A C60A N5A 124.8(12) . . ?
C65A C60A C61A 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C62B C61B C60B 120.0 . . ?
N5B C60B C61B 128.1(13) . . ?
N5B C60B C65B 110.1(13) . . ?
C65B C60B C61B 120.0 . . ?
C60B C65B C64B 120.0 . . ?
C63B C64B C65B 120.0 . . ?
C62B C63B C66 118.1(7) . . ?
C64B C63B C66 121.9(7) . . ?
C64B C63B C62B 120.0 . . ?
C53B O10 Zn2 118.1(9) . . ?
C53A O10 Zn2 119.0(6) . . ?
O10 C53B C54B 123.8(12) . . ?
O10 C53B O11B 123.2(14) . . ?
O11B C53B C54B 112.0(12) . . ?
C53A O11A Zn1 131.1(9) . . ?
C78 O14 Zn3 121.2(8) . . ?
O14 C78 N8 123.6(12) . . ?
C78 N8 C80 116.2(11) . . ?
C78 N8 C79 125.8(16) . . ?
C79 N8 C80 118.0(13) . . ?
O15 C75 N7 125.3(8) . . ?
C75 N7 C77 122.6(6) . . ?
C75 N7 C76 119.8(6) . . ?
C77 N7 C76 117.3(5) . . ?
C75 O15 Zn3 129.2(5) . . ?
O18S C87 N0AA 126.1 . . ?
C87 N0AA C88 124.6 . . ?
C89 N0AA C87 125.1(12) . . ?
C89 N0AA C88 110.3(12) . . ?
O20S C93B N1AA 122.0(17) . . ?
C93B N1AA C91A 117.7(17) . . ?
C93B N1AA C92A 122(2) . . ?
C92A N1AA C91A 121(3) . . ?
C90B N12 C92B 112.4(18) . . ?
C90B N12 C91B 135.2(19) . . ?
C91B N12 C92B 112.4(16) . . ?
O19S C90B N12 134(2) . . ?
O10 C53A C54A 113.6(9) . . ?
O11A C53A C54A 115.0(11) . . ?
O11A C53A O10 130.2(11) . . ?
C53B O11B Zn1 124.7(9) . . ?
O19S C4AA N12A 137(2) . . ?
C4AA N12A C5AA 132(2) . . ?
C4AA N12A C6AA 112(2) . . ?
C5AA N12A C6AA 115(2) . . ?
O21S C90A N2A 114(2) . . ?
C95B N2A C13A 114(2) . . ?
C90A N2A C95B 125(3) . . ?
C90A N2A C13A 121(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.331 -0.213 0.000 3402.1 1120.3 ?

_olex2_exptl_crystal_mounting_method 'Solvotthermal synthesis'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zn1
_database_code_depnum_ccdc_archive 'CCDC 1941472'
loop_
_audit_author_name
_audit_author_address
'Alessia Bacchi'
;University of Parma
Italy
;
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT410_zn1                 
;
PROBLEM: Short Intra H...H Contact  H27A     ..H27B     .       1.32 Ang.
RESPONSE: These H atoms refer to different parts of disordered moieties
;
_vrf_PLAT934_zn1                 
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....         21 Check
RESPONSE: These could come from a defective beamstop shade correction (Fo>> Fc, low resolution), and also from a incomplete residual disorder/solvent modeling
;
# Added during the CSD deposition process: Thursday 18 July 2019 12:01 PM
# end Validation Reply Form

_audit_creation_date             2019-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C85 H68 N8 O15 Zn4, 4(C3 H7 N O)'
_chemical_formula_sum            'C97 H96 N12 O19 Zn4'
_chemical_formula_weight         1995.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5930(6)
_cell_length_b                   45.238(2)
_cell_length_c                   23.3964(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.120(2)
_cell_angle_gamma                90
_cell_volume                     12267.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1301 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.8296.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             4136
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            86045
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.598
_diffrn_reflns_theta_min         1.974
_diffrn_ambient_temperature      120.24
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24299
_reflns_number_total             33962
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.921
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.00208(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1192
_refine_ls_number_reflns         33962
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1088P)²+7.8453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.1985
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5AA-C4AA
 -2.3 with sigma of 0.02
 C5AA-C0AA
 -2.3 with sigma of 0.02
3. Rigid bond restraints
 C30, C31, C27A, C28A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C39, C40, C41, C42, C43, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C45, C46, H46, C47, H47, C48, H48, C49, H49, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2AA, C3AA, H3AA, H3AB, H3AC, N9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1AA, C2AA, N9, H2AA, H2AB, H2AC, C3AA, C1AA, H3AA, H3AB, H3AC, H1AA, C5AA,
 N1AA, C0AA, C4AA, O0AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C30 \\sim C31 \\sim C27A \\sim C28A: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C39 \\sim C40 \\sim H40 \\sim C41 \\sim C42 \\sim C43 \\sim H43 \\sim C44:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C45 \\sim C46 \\sim H46 \\sim C47 \\sim H47 \\sim C48 \\sim H48 \\sim C49 \\sim
H49 \\sim C50: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C2AA \\sim C3AA \\sim H3AA \\sim H3AB \\sim H3AC \\sim N9: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
N1AA \\sim C0AA \\sim C4AA \\sim C5AA \\sim O0AA \\sim N9 \\sim C2AA \\sim H2AA
\\sim H2AB \\sim H2AC \\sim C3AA \\sim C1AA \\sim H3AA \\sim H3AB \\sim H3AC
\\sim O1AA \\sim H1AA: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(N9) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, : with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C3AA)
\\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(N1AA) \\sim Ueq,
Uanis(C0AA) \\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(O0AA) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1AA) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
5. Others
 Fixed Sof: H30(0.5) H31A(0.5) H31(0.5) H35A(0.5) H35(0.5) H4A(0.5) C26B(0.5)
 C27B(0.5) H27B(0.5) C28B(0.5) H28B(0.5) C29B(0.5) C36B(0.5) H36B(0.5)
 C37B(0.5) H37B(0.5) C38B(0.5) N7A(0.5) H7A(0.5) C26A(0.5) C29A(0.5) C36A(0.5)
 H36A(0.5) C37A(0.5) H37A(0.5) C38A(0.5) N7B(0.5) H7B(0.5) C2AA(0.5) H2AA(0.5)
 H2AB(0.5) H2AC(0.5) C3AA(0.5) H3AA(0.5) H3AB(0.5) H3AC(0.5) N9(0.5) N1AA(0.5)
 C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) C1AA(0.5) H1AA(0.5) O1AA(0.5)
 C4AA(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5) C5AA(0.5) H5AA(0.5) O0AA(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C10(H10), C12(H12), C11(H11), C9(H9), C17(H17), C18(H18),
 C16(H16), C15(H15), C22(H22), C24(H24), C23(H23), C21(H21), C30(H30),
 C31(H31A), C31(H31), C34(H34), C35(H35A), C35(H35), C40(H40), C41(H41),
 C43(H43), C42(H42), C48(H48), C46(H46), C47(H47), C49(H49), C52(H52), C53(H53),
  C55(H55), C54(H54), C60(H60), C62(H62), C63(H63), C61(H61), C69(H69),
 C68(H68), C66(H66), C67(H67), C74(H74), C75(H75), C73(H73), C72(H72), C78(H78),
  C79(H79), C81(H81), C80(H80), N3(H3), N4(H4A), N5(H5), N6(H6), N8(H8),
 C27B(H27B), C28B(H28B), C36B(H36B), C37B(H37B), N7A(H7A), C27A(H27A),
 C28A(H28A), C36A(H36A), C37A(H37A), N7B(H7B), C1S(H1S), C4S(H4S), C7S(H7S),
 C1AA(H1AA), C5AA(H5AA)
6.b Fitted hexagon refined as free rotating group:
 C10(C13,C12,C11,C8,C9), C17(C18,C19,C16,C15,C14), C22(C25,C24,C23,C20,C21),
 C39(C40,C41,C44,C43,C42), C48(C45,C46,C47,C50,C49), C51(C52,C53,C56,C55,C54),
 C60(C59,C62,C63,C64,C61), C69(C68,C65,C66,C67,C70), C74(C75,C76,C73,C72,C71),
 C77(C78,C79,C82,C81,C80)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C2AA(H2AA,
 H2AB,H2AC), C3AA(H3AA,H3AB,H3AC), C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC),
 C5S(H5SA,H5SB,H5SC), C6S(H6SA,H6SB,H6SC), C8S(H8SA,H8SB,H8SC), C9S(H9SA,H9SB,
 H9SC), C0AA(H0AA,H0AB,H0AC), C4AA(H4AA,H4AB,H4AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2392(3) 0.61037(8) 0.73778(16) 0.0364(8) Uani 1 1 d . . . . .
H1 H -0.2212 0.6061 0.7767 0.044 Uiso 1 1 calc R . . . .
C2 C -0.3779(4) 0.6235(2) 0.6642(2) 0.112(3) Uani 1 1 d . . . . .
H2A H -0.4105 0.6434 0.6622 0.168 Uiso 1 1 calc GR . . . .
H2B H -0.4351 0.6092 0.6498 0.168 Uiso 1 1 calc GR . . . .
H2C H -0.3088 0.6225 0.6408 0.168 Uiso 1 1 calc GR . . . .
C02T C 0.4918(4) 1.05296(7) 0.6935(2) 0.0579(14) Uani 1 1 d . . . . .
C3 C -0.4368(3) 0.61950(15) 0.7664(2) 0.0726(17) Uani 1 1 d . . . . .
H3A H -0.4047 0.6143 0.8041 0.109 Uiso 1 1 calc GR . . . .
H3B H -0.5012 0.6062 0.7569 0.109 Uiso 1 1 calc GR . . . .
H3C H -0.4644 0.6400 0.7669 0.109 Uiso 1 1 calc GR . . . .
C4 C -0.0298(3) 0.66510(8) 0.66536(14) 0.0355(7) Uani 1 1 d . . . . .
H4 H -0.1054 0.6619 0.6790 0.043 Uiso 1 1 calc R . . . .
C5 C -0.0906(5) 0.71505(11) 0.6432(2) 0.0642(13) Uani 1 1 d . . . . .
H5A H -0.1035 0.7220 0.6039 0.096 Uiso 1 1 calc GR . . . .
H5B H -0.0612 0.7314 0.6668 0.096 Uiso 1 1 calc GR . . . .
H5C H -0.1636 0.7079 0.6586 0.096 Uiso 1 1 calc GR . . . .
C6 C 0.1081(4) 0.69791(11) 0.6226(2) 0.0606(13) Uani 1 1 d . . . . .
H6A H 0.1495 0.7103 0.6505 0.091 Uiso 1 1 calc GR . . . .
H6B H 0.1011 0.7085 0.5861 0.091 Uiso 1 1 calc GR . . . .
H6C H 0.1508 0.6795 0.6170 0.091 Uiso 1 1 calc GR . . . .
C7 C 0.3572(2) 0.66351(7) 0.67019(13) 0.0264(6) Uani 1 1 d . . . . .
C10 C 0.5446(2) 0.70168(5) 0.56241(7) 0.0457(10) Uani 1 1 d . . . . .
H10 H 0.5695 0.6988 0.5244 0.055 Uiso 1 1 calc R . . . .
C13 C 0.58386(19) 0.72593(4) 0.59367(8) 0.0328(7) Uani 1 1 d G . . . .
C12 C 0.54748(19) 0.73018(4) 0.64933(8) 0.0321(7) Uani 1 1 d G . . . .
H12 H 0.5743 0.7468 0.6707 0.038 Uiso 1 1 calc R . . . .
C11 C 0.47187(18) 0.71018(4) 0.67373(7) 0.0312(7) Uani 1 1 d G . . . .
H11 H 0.4470 0.7131 0.7118 0.037 Uiso 1 1 calc R . . . .
C8 C 0.43264(18) 0.68594(4) 0.64247(8) 0.0313(7) Uani 1 1 d G . . . .
C9 C 0.4690(2) 0.68168(4) 0.58681(8) 0.0418(9) Uani 1 1 d G . . . .
H9 H 0.4422 0.6651 0.5654 0.050 Uiso 1 1 calc R . . . .
C17 C 0.78798(16) 0.78770(4) 0.57115(10) 0.0327(7) Uani 1 1 d . . . . .
H17 H 0.8492 0.7756 0.5581 0.039 Uiso 1 1 calc R . . . .
C18 C 0.80556(14) 0.81778(4) 0.57975(10) 0.0331(7) Uani 1 1 d G . . . .
H18 H 0.8788 0.8263 0.5726 0.040 Uiso 1 1 calc R . . . .
C19 C 0.71601(18) 0.83541(3) 0.59888(10) 0.0280(6) Uani 1 1 d G . . . .
C16 C 0.60889(16) 0.82296(4) 0.60940(12) 0.0493(11) Uani 1 1 d G . . . .
H16 H 0.5477 0.8350 0.6225 0.059 Uiso 1 1 calc R . . . .
C15 C 0.59131(14) 0.79288(4) 0.60080(12) 0.0490(11) Uani 1 1 d G . . . .
H15 H 0.5181 0.7844 0.6080 0.059 Uiso 1 1 calc R . . . .
C14 C 0.68085(18) 0.77525(3) 0.58168(10) 0.0324(7) Uani 1 1 d G . . . .
C22 C 0.81390(19) 0.91505(4) 0.57599(9) 0.0300(6) Uani 1 1 d . . . . .
H22 H 0.8576 0.9260 0.5494 0.036 Uiso 1 1 calc R . . . .
C25 C 0.7657(2) 0.92921(3) 0.62254(11) 0.0431(9) Uani 1 1 d G . . . .
C24 C 0.7018(3) 0.91316(4) 0.66145(11) 0.080(2) Uani 1 1 d G . . . .
H24 H 0.6689 0.9228 0.6933 0.096 Uiso 1 1 calc R . . . .
C23 C 0.6860(3) 0.88294(4) 0.65382(11) 0.0629(15) Uani 1 1 d G . . . .
H23 H 0.6423 0.8720 0.6804 0.075 Uiso 1 1 calc R . . . .
C20 C 0.7342(2) 0.86878(3) 0.60727(10) 0.0323(7) Uani 1 1 d G . . . .
C21 C 0.79815(19) 0.88484(4) 0.56836(8) 0.0307(7) Uani 1 1 d G . . . .
H21 H 0.8311 0.8752 0.5365 0.037 Uiso 1 1 calc R . . . .
C30 C 0.7579(3) 1.01024(7) 0.65262(16) 0.0400(8) Uani 1 1 d . U . . .
H30 H 0.8392 1.0128 0.6518 0.048 Uiso 0.5 1 calc R . P A 2
C31 C 0.6847(3) 1.03316(7) 0.66781(16) 0.0393(8) Uani 1 1 d . U . . .
H31A H 0.7148 1.0517 0.6801 0.047 Uiso 0.5 1 calc R . P B 2
H31 H 0.7098 1.0529 0.6615 0.047 Uiso 0.5 1 calc R . P C 1
C32 C 0.4013(3) 0.55501(7) 0.71008(14) 0.0316(7) Uani 1 1 d . . . . .
C33 C 0.4942(4) 0.53328(9) 0.69920(16) 0.0484(11) Uani 1 1 d . . . . .
C34 C 0.5089(2) 0.50857(6) 0.73202(12) 0.0224(5) Uani 1 1 d . . . . .
H34 H 0.4597 0.5057 0.7636 0.027 Uiso 1 1 calc R . . . .
C35 C 0.5922(3) 0.48744(6) 0.72140(13) 0.0272(6) Uani 1 1 d . . . . .
H35A H 0.5885 0.4684 0.7382 0.033 Uiso 0.5 1 calc R . P D 2
H35 H 0.6177 0.4743 0.7507 0.033 Uiso 0.5 1 calc R . P E 1
C39 C 0.7607(3) 0.44122(5) 0.67630(12) 0.0733(16) Uani 1 1 d . U . . .
C40 C 0.6656(2) 0.42330(7) 0.68592(15) 0.0853(19) Uani 1 1 d G U . H .
H40 H 0.5907 0.4317 0.6874 0.102 Uiso 1 1 calc R U . . .
C41 C 0.68016(19) 0.39304(6) 0.69335(17) 0.094(2) Uani 1 1 d G U . H .
H41 H 0.6152 0.3808 0.6999 0.113 Uiso 1 1 calc R . . . .
C44 C 0.7898(2) 0.38069(4) 0.69116(14) 0.0530(11) Uani 1 1 d G U . H .
C43 C 0.88485(19) 0.39861(5) 0.68154(12) 0.0463(9) Uani 1 1 d G U . H .
H43 H 0.9598 0.3902 0.6800 0.056 Uiso 1 1 calc R U . . .
C42 C 0.8703(2) 0.42887(5) 0.67411(13) 0.0671(15) Uani 1 1 d G U . H .
H42 H 0.9353 0.4411 0.6675 0.081 Uiso 1 1 calc R . . . .
C48 C 0.8868(2) 0.33296(5) 0.66569(12) 0.0572(11) Uani 1 1 d . U . . .
H48 H 0.9335 0.3440 0.6404 0.069 Uiso 1 1 calc R U . . .
C45 C 0.8070(2) 0.34737(4) 0.69941(15) 0.0576(12) Uani 1 1 d G U . . .
C46 C 0.7387(2) 0.33125(6) 0.73635(16) 0.089(2) Uani 1 1 d G U . . .
H46 H 0.6842 0.3411 0.7594 0.107 Uiso 1 1 calc R U . . .
C47 C 0.7503(2) 0.30070(6) 0.73956(16) 0.092(2) Uani 1 1 d G U . . .
H47 H 0.7036 0.2897 0.7648 0.111 Uiso 1 1 calc R U . . .
C50 C 0.8301(2) 0.28629(4) 0.70584(15) 0.0622(14) Uani 1 1 d G U . . .
C49 C 0.8984(2) 0.30242(5) 0.66890(12) 0.0539(11) Uani 1 1 d G U . . .
H49 H 0.9529 0.2926 0.6459 0.065 Uiso 1 1 calc R U . . .
C51 C 0.75340(15) 0.23409(4) 0.70214(13) 0.0430(9) Uani 1 1 d . U . . .
C52 C 0.63725(17) 0.24164(3) 0.70333(13) 0.0476(10) Uani 1 1 d G U . . .
H52 H 0.6151 0.2618 0.7051 0.057 Uiso 1 1 calc R . . . .
C53 C 0.55350(12) 0.21966(4) 0.70187(11) 0.0317(7) Uani 1 1 d G . . . .
H53 H 0.4741 0.2248 0.7027 0.038 Uiso 1 1 calc R . . . .
C56 C 0.58589(15) 0.19011(4) 0.69923(10) 0.0263(6) Uani 1 1 d G U . . .
C55 C 0.70204(16) 0.18256(3) 0.69803(11) 0.0357(7) Uani 1 1 d G U . . .
H55 H 0.7242 0.1624 0.6962 0.043 Uiso 1 1 calc R . . . .
C54 C 0.78579(12) 0.20455(4) 0.69949(12) 0.0376(8) Uani 1 1 d G U . . .
H54 H 0.8652 0.1994 0.6987 0.045 Uiso 1 1 calc R . . . .
C57 C 0.4965(3) 0.16668(7) 0.70369(13) 0.0280(6) Uani 1 1 d . . . . .
C58 C 0.0619(3) 0.58152(6) 0.61334(13) 0.0295(7) Uani 1 1 d . . . . .
C60 C -0.13668(19) 0.57091(6) 0.57880(7) 0.0488(11) Uani 1 1 d . . . . .
H60 H -0.1606 0.5716 0.6174 0.059 Uiso 1 1 calc R . . . .
C59 C -0.02115(17) 0.57498(5) 0.56606(7) 0.0364(8) Uani 1 1 d G . . . .
C62 C 0.01387(13) 0.57401(5) 0.50961(8) 0.0291(6) Uani 1 1 d G . . . .
H62 H 0.0928 0.5768 0.5009 0.035 Uiso 1 1 calc R . . . .
C63 C -0.06664(17) 0.56896(5) 0.46590(6) 0.0336(7) Uani 1 1 d G . . . .
H63 H -0.0427 0.5683 0.4273 0.040 Uiso 1 1 calc R . . . .
C64 C -0.18217(15) 0.56488(6) 0.47863(8) 0.0395(9) Uani 1 1 d G . . . .
C61 C -0.21719(14) 0.56586(7) 0.53508(9) 0.0560(13) Uani 1 1 d G . . . .
H61 H -0.2961 0.5631 0.5438 0.067 Uiso 1 1 calc R . . . .
C69 C -0.2018(2) 0.59986(5) 0.30370(12) 0.0663(16) Uani 1 1 d . . . . .
H69 H -0.1554 0.6158 0.2912 0.080 Uiso 1 1 calc R . . . .
C68 C -0.1983(2) 0.59138(5) 0.36081(11) 0.0527(11) Uani 1 1 d G . . . .
H68 H -0.1494 0.6015 0.3873 0.063 Uiso 1 1 calc R . . . .
C65 C -0.2663(2) 0.56805(5) 0.37915(8) 0.0360(7) Uani 1 1 d G . . . .
C66 C -0.33780(18) 0.55321(4) 0.34037(9) 0.0339(7) Uani 1 1 d G . . . .
H66 H -0.3843 0.5373 0.3529 0.041 Uiso 1 1 calc R . . . .
C67 C -0.34135(18) 0.56169(5) 0.28326(9) 0.0364(8) Uani 1 1 d G . . . .
H67 H -0.3902 0.5515 0.2568 0.044 Uiso 1 1 calc R . . . .
C70 C -0.2734(2) 0.58502(6) 0.26493(9) 0.0469(10) Uani 1 1 d G . . . .
C74 C -0.17708(16) 0.60237(8) 0.17455(13) 0.0750(18) Uani 1 1 d . . . . .
H74 H -0.1043 0.6000 0.1933 0.090 Uiso 1 1 calc R . . . .
C75 C -0.18307(16) 0.61347(8) 0.11917(13) 0.0720(17) Uani 1 1 d G . . . .
H75 H -0.1144 0.6186 0.1001 0.086 Uiso 1 1 calc R . . . .
C76 C -0.2896(2) 0.61698(7) 0.09170(10) 0.0509(11) Uani 1 1 d G . . . .
C73 C -0.39012(16) 0.60940(6) 0.11961(11) 0.0463(10) Uani 1 1 d G . . . .
H73 H -0.4629 0.6118 0.1008 0.056 Uiso 1 1 calc R . . . .
C72 C -0.38413(16) 0.59831(6) 0.17499(11) 0.0453(9) Uani 1 1 d G . . . .
H72 H -0.4528 0.5931 0.1941 0.054 Uiso 1 1 calc R . . . .
C71 C -0.2776(2) 0.59479(7) 0.20246(10) 0.0536(12) Uani 1 1 d G . . . .
C77 C -0.38019(17) 0.62644(5) -0.00508(9) 0.0411(8) Uani 1 1 d . . . . .
C78 C -0.44172(19) 0.60019(4) -0.01063(9) 0.0372(8) Uani 1 1 d G . . . .
H78 H -0.4260 0.5842 0.0147 0.045 Uiso 1 1 calc R . . . .
C79 C -0.52633(18) 0.59733(3) -0.05319(9) 0.0312(7) Uani 1 1 d G . . . .
H79 H -0.5684 0.5794 -0.0570 0.037 Uiso 1 1 calc R . . . .
C82 C -0.54940(16) 0.62073(4) -0.09020(8) 0.0287(6) Uani 1 1 d G . . . .
C81 C -0.48787(19) 0.64698(4) -0.08465(9) 0.0387(8) Uani 1 1 d G . . . .
H81 H -0.5036 0.6630 -0.1099 0.046 Uiso 1 1 calc R . . . .
C80 C -0.40327(19) 0.64983(4) -0.04209(11) 0.0462(10) Uani 1 1 d G . . . .
H80 H -0.3612 0.6678 -0.0383 0.055 Uiso 1 1 calc R . . . .
C83 C -0.6395(3) 0.61787(7) -0.13560(13) 0.0284(6) Uani 1 1 d . . . . .
N1 N -0.3471(3) 0.61644(10) 0.72337(14) 0.0558(11) Uani 1 1 d . . . . .
N2 N -0.0072(3) 0.69115(7) 0.64358(14) 0.0419(7) Uani 1 1 d . . . . .
N3 N 0.6628(3) 0.74518(6) 0.56790(12) 0.0364(6) Uani 1 1 d . . . . .
H3 H 0.7051 0.7378 0.5405 0.044 Uiso 1 1 calc R . . . .
N4 N 0.7909(3) 0.95982(6) 0.62960(17) 0.0519(9) Uani 1 1 d . . . . .
H4A H 0.8628 0.9660 0.6293 0.062 Uiso 0.5 1 calc R . P F 2
N5 N -0.2670(3) 0.55961(8) 0.43615(14) 0.0466(8) Uani 1 1 d . . . . .
H5 H -0.3282 0.5497 0.4470 0.056 Uiso 1 1 calc R . . . .
N6 N -0.2939(3) 0.63013(9) 0.03724(17) 0.0574(10) Uani 1 1 d . . . . .
H6 H -0.2364 0.6419 0.0288 0.069 Uiso 1 1 calc R . . . .
N8 N 0.8420(3) 0.25519(7) 0.7048(2) 0.0673(13) Uani 1 1 d . . . . .
H8 H 0.9130 0.2483 0.7060 0.081 Uiso 1 1 calc R . . . .
O1 O 0.18303(17) 0.60896(4) 0.74082(9) 0.0220(4) Uani 1 1 d . . . . .
O2 O 0.32392(19) 0.66915(5) 0.71973(10) 0.0314(5) Uani 1 1 d . . . . .
O3 O 0.33446(18) 0.64018(5) 0.64268(9) 0.0283(5) Uani 1 1 d . . . . .
O4 O 0.34406(18) 0.55119(4) 0.75416(9) 0.0268(4) Uani 1 1 d . . . . .
O5 O 0.3830(3) 0.57562(6) 0.67433(12) 0.0547(9) Uani 1 1 d . . . . .
O6 O 0.16163(19) 0.59141(5) 0.60092(9) 0.0309(5) Uani 1 1 d . . . . .
O7 O 0.0320(2) 0.57688(5) 0.66426(9) 0.0334(5) Uani 1 1 d . . . . .
O8 O 0.0393(2) 0.64433(5) 0.66957(10) 0.0331(5) Uani 1 1 d . . . . .
O9 O -0.16021(19) 0.60996(6) 0.70300(10) 0.0360(6) Uani 1 1 d . . . . .
O10 O 0.5346(2) 1.07685(5) 0.70970(10) 0.0338(5) Uani 1 1 d . . . . .
O11 O 0.3844(3) 1.04797(6) 0.6902(2) 0.0859(14) Uani 1 1 d . . . . .
O12 O 0.52755(19) 0.14016(5) 0.70782(10) 0.0315(5) Uani 1 1 d . . . . .
O13 O 0.39077(19) 0.17499(5) 0.70514(11) 0.0336(5) Uani 1 1 d . . . . .
O14 O -0.6841(2) 0.59249(5) -0.14380(9) 0.0370(6) Uani 1 1 d . . . . .
O15 O -0.6682(2) 0.64090(5) -0.16351(10) 0.0311(5) Uani 1 1 d . . . . .
Zn1 Zn 0.01078(3) 0.60780(2) 0.72920(2) 0.02311(9) Uani 1 1 d . . . . .
Zn2 Zn 0.22490(3) 0.64679(2) 0.77113(2) 0.02286(9) Uani 1 1 d . . . . .
Zn3 Zn 0.25315(3) 0.60425(2) 0.66706(2) 0.02107(8) Uani 1 1 d . . . . .
Zn4 Zn 0.22963(3) 0.57682(2) 0.78951(2) 0.02378(9) Uani 1 1 d . . . . .
C26B C 0.7302(8) 0.9831(2) 0.6557(4) 0.0262(18) Uani 0.5 1 d . . P G 1
C27B C 0.6207(6) 0.97719(15) 0.6777(3) 0.0316(14) Uani 0.5 1 d . . P G 1
H27B H 0.5955 0.9573 0.6818 0.038 Uiso 0.5 1 calc R . P G 1
C28B C 0.5499(6) 1.00018(14) 0.6932(3) 0.0281(13) Uani 0.5 1 d . . P G 1
H28B H 0.4749 0.9958 0.7066 0.034 Uiso 0.5 1 calc R . P G 1
C29B C 0.5846(7) 1.02933(14) 0.6900(4) 0.0271(14) Uani 0.5 1 d . . P G 1
C36B C 0.5314(5) 0.52997(14) 0.6412(3) 0.0298(13) Uani 0.5 1 d . . P H 1
H36B H 0.5015 0.5426 0.6122 0.036 Uiso 0.5 1 calc R . P H 1
C37B C 0.6102(5) 0.50849(13) 0.6279(3) 0.0299(13) Uani 0.5 1 d . . P H 1
H37B H 0.6466 0.5088 0.5919 0.036 Uiso 0.5 1 calc R . P H 1
C38B C 0.6373(6) 0.48591(13) 0.6675(3) 0.0271(13) Uani 0.5 1 d . . P H 1
N7A N 0.7231(5) 0.46563(12) 0.6535(3) 0.0314(12) Uani 0.5 1 d . . P H 1
H7A H 0.7599 0.4705 0.6224 0.038 Uiso 0.5 1 calc R . P H 1
C26A C 0.6999(8) 0.9802(2) 0.6370(4) 0.0244(17) Uani 0.5 1 d . . P G 2
C27A C 0.5833(6) 0.97692(12) 0.6381(3) 0.0871(19) Uani 1 1 d . U . G 2
H27A H 0.5509 0.9581 0.6294 0.105 Uiso 1 1 calc R . . G 2
C28A C 0.5101(5) 1.00007(13) 0.6515(3) 0.0797(17) Uani 1 1 d . U . G 2
H28A H 0.4291 0.9969 0.6519 0.096 Uiso 1 1 calc R . . G 2
C29A C 0.5546(6) 1.02783(14) 0.6643(3) 0.0216(13) Uani 0.5 1 d . . P G 2
C36A C 0.5997(5) 0.54353(12) 0.6672(3) 0.0237(11) Uani 0.5 1 d . . P H 2
H36A H 0.6054 0.5633 0.6541 0.028 Uiso 0.5 1 calc R . P H 2
C37A C 0.6864(5) 0.52368(13) 0.6576(3) 0.0256(12) Uani 0.5 1 d . . P H 2
H37A H 0.7476 0.5289 0.6332 0.031 Uiso 0.5 1 calc R . P H 2
C38A C 0.6859(6) 0.49538(13) 0.6836(3) 0.0204(11) Uani 0.5 1 d . . P H 2
N7B N 0.7767(5) 0.47645(11) 0.6718(2) 0.0249(10) Uani 0.5 1 d . . P H 2
H7B H 0.8436 0.4838 0.6617 0.030 Uiso 0.5 1 calc R . P H 2
C2AA C 1.1425(14) 0.5113(3) 0.6610(5) 0.044(3) Uani 0.5 1 d . U P I 1
H2AA H 1.1937 0.4952 0.6733 0.066 Uiso 0.5 1 calc GR U P I 1
H2AB H 1.0660 0.5084 0.6771 0.066 Uiso 0.5 1 calc GR U P I 1
H2AC H 1.1744 0.5302 0.6743 0.066 Uiso 0.5 1 calc GR U P I 1
C3AA C 1.2337(6) 0.52062(15) 0.5663(3) 0.0397(16) Uani 0.5 1 d . U P I 1
H3AA H 1.2461 0.5419 0.5709 0.060 Uiso 0.5 1 calc GR U P I 1
H3AB H 1.2201 0.5161 0.5258 0.060 Uiso 0.5 1 calc GR U P I 1
H3AC H 1.3021 0.5099 0.5803 0.060 Uiso 0.5 1 calc GR U P I 1
N9 N 1.1329(5) 0.51155(11) 0.5992(2) 0.0307(11) Uani 0.5 1 d . U P I 1
C1S C -0.0090(4) 0.64926(11) -0.0198(2) 0.0558(11) Uani 1 1 d . . . . .
H1S H 0.0638 0.6566 -0.0070 0.067 Uiso 1 1 calc R . . . .
C2S C -0.1147(4) 0.61510(13) -0.08135(19) 0.0660(15) Uani 1 1 d . . . . .
H2SA H -0.1395 0.5984 -0.0580 0.099 Uiso 1 1 calc GR . . . .
H2SB H -0.1010 0.6083 -0.1204 0.099 Uiso 1 1 calc GR . . . .
H2SC H -0.1751 0.6303 -0.0821 0.099 Uiso 1 1 calc GR . . . .
C3S C 0.1001(4) 0.61505(14) -0.0759(2) 0.0694(14) Uani 1 1 d . . . . .
H3SA H 0.1008 0.6149 -0.1178 0.104 Uiso 1 1 calc GR . . . .
H3SB H 0.1080 0.5948 -0.0615 0.104 Uiso 1 1 calc GR . . . .
H3SC H 0.1645 0.6271 -0.0612 0.104 Uiso 1 1 calc GR . . . .
N1S N -0.0082(3) 0.62755(9) -0.05688(13) 0.0483(8) Uani 1 1 d . . . . .
O1S O -0.0956(3) 0.66109(8) 0.00016(15) 0.0652(9) Uani 1 1 d . . . . .
C4S C 1.1516(3) 0.22052(8) 0.66521(17) 0.0413(8) Uani 1 1 d . . . . .
H4S H 1.2125 0.2124 0.6880 0.050 Uiso 1 1 calc R . . . .
C5S C 1.0662(4) 0.22760(10) 0.57135(19) 0.0512(10) Uani 1 1 d . . . . .
H5SA H 0.9994 0.2333 0.5939 0.077 Uiso 1 1 calc GR . . . .
H5SB H 1.0436 0.2121 0.5441 0.077 Uiso 1 1 calc GR . . . .
H5SC H 1.0946 0.2449 0.5505 0.077 Uiso 1 1 calc GR . . . .
C6S C 1.2521(4) 0.20152(9) 0.58351(18) 0.0486(10) Uani 1 1 d . . . . .
H6SA H 1.2932 0.2153 0.5587 0.073 Uiso 1 1 calc GR . . . .
H6SB H 1.2232 0.1848 0.5608 0.073 Uiso 1 1 calc GR . . . .
H6SC H 1.3049 0.1943 0.6136 0.073 Uiso 1 1 calc GR . . . .
N2S N 1.1567(3) 0.21655(7) 0.60915(14) 0.0388(7) Uani 1 1 d . . . . .
O2S O 1.0755(2) 0.23370(7) 0.69026(12) 0.0525(7) Uani 1 1 d . . . . .
C7S C 0.8989(4) 0.69592(11) 0.4929(2) 0.0580(12) Uani 1 1 d . . . . .
H7S H 0.9638 0.7063 0.4789 0.070 Uiso 1 1 calc R . . . .
C8S C 0.8213(5) 0.65031(14) 0.5281(3) 0.0839(17) Uani 1 1 d . . . . .
H8SA H 0.7601 0.6633 0.5417 0.126 Uiso 1 1 calc GR . . . .
H8SB H 0.8499 0.6380 0.5598 0.126 Uiso 1 1 calc GR . . . .
H8SC H 0.7905 0.6376 0.4975 0.126 Uiso 1 1 calc GR . . . .
C9S C 1.0194(5) 0.65362(12) 0.4962(3) 0.0733(15) Uani 1 1 d . . . . .
H9SA H 1.0073 0.6380 0.4678 0.110 Uiso 1 1 calc GR . . . .
H9SB H 1.0497 0.6449 0.5319 0.110 Uiso 1 1 calc GR . . . .
H9SC H 1.0748 0.6681 0.4818 0.110 Uiso 1 1 calc GR . . . .
N3S N 0.9139(3) 0.66778(9) 0.50667(15) 0.0554(9) Uani 1 1 d . . . . .
O3S O 0.8076(3) 0.70985(9) 0.49660(15) 0.0717(10) Uani 1 1 d . . . . .
N1AA N 1.0146(5) 0.50256(12) 0.6555(3) 0.0346(12) Uani 0.5 1 d . U P J 2
C0AA C 0.9229(7) 0.51162(16) 0.6929(3) 0.0411(16) Uani 0.5 1 d D U P J 2
H0AA H 0.9140 0.4969 0.7232 0.062 Uiso 0.5 1 calc GR . P J 2
H0AB H 0.8506 0.5133 0.6708 0.062 Uiso 0.5 1 calc GR . P J 2
H0AC H 0.9422 0.5308 0.7101 0.062 Uiso 0.5 1 calc GR . P J 2
C1AA C 1.0367(6) 0.50364(14) 0.5734(3) 0.0328(13) Uani 0.5 1 d . U P I 1
H1AA H 1.0350 0.5039 0.5328 0.039 Uiso 0.5 1 calc R U P I 1
O1AA O 0.9485(7) 0.4959(2) 0.5974(4) 0.045(2) Uani 0.5 1 d . U P I 1
C4AA C 1.1299(13) 0.5040(4) 0.6781(7) 0.061(4) Uani 0.5 1 d D U P J 2
H4AA H 1.1420 0.5231 0.6972 0.092 Uiso 0.5 1 calc GR . P J 2
H4AB H 1.1845 0.5020 0.6469 0.092 Uiso 0.5 1 calc GR . P J 2
H4AC H 1.1424 0.4880 0.7057 0.092 Uiso 0.5 1 calc GR . P J 2
C5AA C 0.9950(9) 0.4926(3) 0.6026(6) 0.036(2) Uani 0.5 1 d D U P J 2
H5AA H 1.0596 0.4878 0.5801 0.043 Uiso 0.5 1 calc R . P J 2
O0AA O 0.8969(6) 0.48917(13) 0.5810(2) 0.0351(13) Uani 0.5 1 d . U P J 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.319(5) . ?
C1 O9 1.237(4) . ?
C2 N1 1.459(6) . ?
C02T O10 1.245(5) . ?
C02T O11 1.266(5) . ?
C02T C29B 1.520(8) . ?
C02T C29A 1.520(7) . ?
C3 N1 1.468(5) . ?
C4 N2 1.313(5) . ?
C4 O8 1.237(4) . ?
C5 N2 1.451(5) . ?
C6 N2 1.465(5) . ?
C7 C8 1.496(3) . ?
C7 O2 1.255(4) . ?
C7 O3 1.261(4) . ?
C10 C13 1.3900 . ?
C10 C9 1.3900 . ?
C13 C12 1.3900 . ?
C13 N3 1.408(3) . ?
C12 C11 1.3900 . ?
C11 C8 1.3900 . ?
C8 C9 1.3900 . ?
C17 C18 1.3900 . ?
C17 C14 1.3900 . ?
C18 C19 1.3900 . ?
C19 C16 1.3900 . ?
C19 C20 1.537(2) . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C14 N3 1.412(3) . ?
C22 C25 1.3900 . ?
C22 C21 1.3900 . ?
C25 C24 1.3900 . ?
C25 N4 1.424(3) . ?
C24 C23 1.3900 . ?
C23 C20 1.3900 . ?
C20 C21 1.3900 . ?
C30 C31 1.390(4) . ?
C30 C26B 1.270(10) . ?
C30 C26A 1.555(9) . ?
C31 C29B 1.292(8) . ?
C31 C29A 1.528(8) . ?
C32 C33 1.485(4) . ?
C32 O4 1.249(4) . ?
C32 O5 1.268(4) . ?
C33 C34 1.365(4) . ?
C33 C36B 1.439(7) . ?
C33 C36A 1.518(7) . ?
C34 C35 1.385(4) . ?
C35 C38B 1.376(7) . ?
C35 C38A 1.460(7) . ?
C39 C40 1.3900 . ?
C39 C42 1.3900 . ?
C39 N7A 1.297(5) . ?
C39 N7B 1.608(6) . ?
C40 C41 1.3900 . ?
C41 C44 1.3900 . ?
C44 C43 1.3900 . ?
C44 C45 1.532(3) . ?
C43 C42 1.3900 . ?
C48 C45 1.3900 . ?
C48 C49 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C50 1.3900 . ?
C50 C49 1.3900 . ?
C50 N8 1.414(4) . ?
C51 C52 1.3900 . ?
C51 C54 1.3900 . ?
C51 N8 1.403(3) . ?
C52 C53 1.3900 . ?
C53 C56 1.3900 . ?
C56 C55 1.3900 . ?
C56 C57 1.487(3) . ?
C55 C54 1.3900 . ?
C57 O12 1.256(4) . ?
C57 O13 1.283(4) . ?
C58 C59 1.482(4) . ?
C58 O6 1.278(4) . ?
C58 O7 1.265(4) . ?
C60 C59 1.3900 . ?
C60 C61 1.3900 . ?
C59 C62 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C61 1.3900 . ?
C64 N5 1.405(3) . ?
C69 C68 1.3900 . ?
C69 C70 1.3900 . ?
C68 C65 1.3900 . ?
C65 C66 1.3900 . ?
C65 N5 1.387(4) . ?
C66 C67 1.3900 . ?
C67 C70 1.3900 . ?
C70 C71 1.527(3) . ?
C74 C75 1.3900 . ?
C74 C71 1.3900 . ?
C75 C76 1.3900 . ?
C76 C73 1.3900 . ?
C76 N6 1.406(4) . ?
C73 C72 1.3900 . ?
C72 C71 1.3900 . ?
C77 C78 1.3900 . ?
C77 C80 1.3900 . ?
C77 N6 1.404(4) . ?
C78 C79 1.3900 . ?
C79 C82 1.3900 . ?
C82 C81 1.3900 . ?
C82 C83 1.481(4) . ?
C81 C80 1.3900 . ?
C83 O14 1.272(4) . ?
C83 O15 1.270(4) . ?
N4 C26B 1.414(10) . ?
N4 C26A 1.415(10) . ?
O1 Zn1 2.011(2) . ?
O1 Zn2 1.9116(19) . ?
O1 Zn3 1.934(2) . ?
O1 Zn4 1.918(2) . ?
O2 Zn2 1.960(2) . ?
O3 Zn3 1.969(2) . ?
O4 Zn4 1.958(2) . ?
O5 Zn3 1.991(2) . ?
O6 Zn3 1.948(2) . ?
O7 Zn1 2.083(2) . ?
O8 Zn1 2.192(2) . ?
O9 Zn1 2.066(2) . ?
O10 Zn1 2.076(2) 2_556 ?
O11 Zn4 1.924(3) 2_556 ?
O12 Zn1 2.130(2) 2_546 ?
O13 Zn2 1.940(2) 2_546 ?
O14 Zn4 1.969(2) 1_454 ?
O15 Zn2 1.968(2) 1_454 ?
Zn1 O10 2.076(2) 2_546 ?
Zn1 O12 2.130(2) 2_556 ?
Zn2 O13 1.940(2) 2_556 ?
Zn2 O15 1.968(2) 1_656 ?
Zn2 Zn3 3.1256(5) . ?
Zn3 Zn4 3.1388(5) . ?
Zn4 O11 1.924(3) 2_546 ?
Zn4 O14 1.969(2) 1_656 ?
C26B C27B 1.404(12) . ?
C27B C28B 1.379(9) . ?
C28B C29B 1.382(9) . ?
C36B C37B 1.374(8) . ?
C37B C38B 1.410(9) . ?
C38B N7A 1.397(7) . ?
C26A C27A 1.360(11) . ?
C27A C28A 1.388(7) . ?
C28A C29A 1.388(9) . ?
C36A C37A 1.370(8) . ?
C37A C38A 1.417(8) . ?
C38A N7B 1.389(7) . ?
C2AA N9 1.448(13) . ?
C3AA N9 1.470(8) . ?
N9 C1AA 1.306(9) . ?
C1S N1S 1.311(6) . ?
C1S O1S 1.237(5) . ?
C2S N1S 1.464(5) . ?
C3S N1S 1.455(6) . ?
C4S N2S 1.326(5) . ?
C4S O2S 1.223(4) . ?
C5S N2S 1.447(5) . ?
C6S N2S 1.440(4) . ?
C7S N3S 1.324(6) . ?
C7S O3S 1.236(5) . ?
C8S N3S 1.432(6) . ?
C9S N3S 1.406(6) . ?
N1AA C0AA 1.449(9) . ?
N1AA C4AA 1.430(16) . ?
N1AA C5AA 1.333(15) . ?
C1AA O1AA 1.228(10) . ?
C5AA O0AA 1.245(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 C1 N1 123.1(4) . . ?
O10 C02T O11 124.0(3) . . ?
O10 C02T C29B 110.4(5) . . ?
O10 C02T C29A 126.5(4) . . ?
O11 C02T C29B 124.6(4) . . ?
O11 C02T C29A 108.6(4) . . ?
O8 C4 N2 125.4(3) . . ?
O2 C7 C8 117.1(3) . . ?
O2 C7 O3 125.2(3) . . ?
O3 C7 C8 117.7(3) . . ?
C13 C10 C9 120.0 . . ?
C10 C13 C12 120.0 . . ?
C10 C13 N3 118.14(18) . . ?
C12 C13 N3 121.84(18) . . ?
C13 C12 C11 120.0 . . ?
C12 C11 C8 120.0 . . ?
C11 C8 C7 119.68(18) . . ?
C9 C8 C7 120.21(18) . . ?
C9 C8 C11 120.0 . . ?
C8 C9 C10 120.0 . . ?
C18 C17 C14 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.22(15) . . ?
C16 C19 C18 120.0 . . ?
C16 C19 C20 119.76(15) . . ?
C15 C16 C19 120.0 . . ?
C16 C15 C14 120.0 . . ?
C17 C14 N3 118.59(18) . . ?
C15 C14 C17 120.0 . . ?
C15 C14 N3 121.19(18) . . ?
C25 C22 C21 120.0 . . ?
C22 C25 C24 120.0 . . ?
C22 C25 N4 117.03(19) . . ?
C24 C25 N4 122.87(19) . . ?
C25 C24 C23 120.0 . . ?
C24 C23 C20 120.0 . . ?
C23 C20 C19 119.78(15) . . ?
C21 C20 C19 120.22(15) . . ?
C21 C20 C23 120.0 . . ?
C20 C21 C22 120.0 . . ?
C31 C30 C26A 116.6(5) . . ?
C26B C30 C31 123.3(6) . . ?
C30 C31 C29A 118.4(4) . . ?
C29B C31 C30 124.1(4) . . ?
O4 C32 C33 116.7(3) . . ?
O4 C32 O5 124.2(3) . . ?
O5 C32 C33 119.1(3) . . ?
C32 C33 C36A 118.4(3) . . ?
C34 C33 C32 121.9(3) . . ?
C34 C33 C36B 114.2(4) . . ?
C34 C33 C36A 115.8(3) . . ?
C36B C33 C32 117.5(4) . . ?
C33 C34 C35 122.9(3) . . ?
C34 C35 C38A 118.0(3) . . ?
C38B C35 C34 118.5(4) . . ?
C40 C39 C42 120.0 . . ?
C40 C39 N7B 133.0(3) . . ?
C42 C39 N7B 106.8(3) . . ?
N7A C39 C40 107.6(4) . . ?
N7A C39 C42 128.8(3) . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C44 120.0 . . ?
C41 C44 C45 120.51(19) . . ?
C43 C44 C41 120.0 . . ?
C43 C44 C45 119.49(19) . . ?
C42 C43 C44 120.0 . . ?
C43 C42 C39 120.0 . . ?
C45 C48 C49 120.0 . . ?
C48 C45 C44 118.5(2) . . ?
C48 C45 C46 120.0 . . ?
C46 C45 C44 121.3(2) . . ?
C47 C46 C45 120.0 . . ?
C50 C47 C46 120.0 . . ?
C47 C50 C49 120.0 . . ?
C47 C50 N8 122.9(2) . . ?
C49 C50 N8 117.0(2) . . ?
C50 C49 C48 120.0 . . ?
C52 C51 C54 120.0 . . ?
C52 C51 N8 122.73(19) . . ?
C54 C51 N8 117.25(19) . . ?
C51 C52 C53 120.0 . . ?
C56 C53 C52 120.0 . . ?
C53 C56 C55 120.0 . . ?
C53 C56 C57 119.52(17) . . ?
C55 C56 C57 120.18(17) . . ?
C54 C55 C56 120.0 . . ?
C55 C54 C51 120.0 . . ?
O12 C57 C56 119.2(3) . . ?
O12 C57 O13 123.4(3) . . ?
O13 C57 C56 117.4(2) . . ?
O6 C58 C59 118.5(3) . . ?
O7 C58 C59 118.9(3) . . ?
O7 C58 O6 122.5(3) . . ?
C59 C60 C61 120.0 . . ?
C60 C59 C58 118.76(17) . . ?
C62 C59 C58 121.19(17) . . ?
C62 C59 C60 120.0 . . ?
C59 C62 C63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C63 C64 N5 122.35(18) . . ?
C61 C64 C63 120.0 . . ?
C61 C64 N5 117.65(18) . . ?
C64 C61 C60 120.0 . . ?
C68 C69 C70 120.0 . . ?
C69 C68 C65 120.0 . . ?
C66 C65 C68 120.0 . . ?
N5 C65 C68 121.31(19) . . ?
N5 C65 C66 118.66(19) . . ?
C65 C66 C67 120.0 . . ?
C70 C67 C66 120.0 . . ?
C69 C70 C71 119.51(18) . . ?
C67 C70 C69 120.0 . . ?
C67 C70 C71 120.49(18) . . ?
C75 C74 C71 120.0 . . ?
C76 C75 C74 120.0 . . ?
C75 C76 C73 120.0 . . ?
C75 C76 N6 118.9(2) . . ?
C73 C76 N6 121.0(2) . . ?
C76 C73 C72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C74 C71 C70 120.63(18) . . ?
C72 C71 C70 119.18(18) . . ?
C72 C71 C74 120.0 . . ?
C78 C77 C80 120.0 . . ?
C78 C77 N6 121.7(2) . . ?
C80 C77 N6 118.3(2) . . ?
C79 C78 C77 120.0 . . ?
C82 C79 C78 120.0 . . ?
C79 C82 C81 120.0 . . ?
C79 C82 C83 120.32(17) . . ?
C81 C82 C83 119.68(17) . . ?
C80 C81 C82 120.0 . . ?
C81 C80 C77 120.0 . . ?
O14 C83 C82 117.7(3) . . ?
O15 C83 C82 118.1(3) . . ?
O15 C83 O14 124.2(3) . . ?
C1 N1 C2 120.1(3) . . ?
C1 N1 C3 121.7(4) . . ?
C2 N1 C3 117.8(4) . . ?
C4 N2 C5 122.2(4) . . ?
C4 N2 C6 120.5(3) . . ?
C5 N2 C6 117.1(4) . . ?
C13 N3 C14 126.3(3) . . ?
C26B N4 C25 132.3(5) . . ?
C26A N4 C25 119.8(4) . . ?
C65 N5 C64 128.0(3) . . ?
C77 N6 C76 127.0(3) . . ?
C51 N8 C50 127.3(3) . . ?
Zn2 O1 Zn1 108.53(9) . . ?
Zn2 O1 Zn3 108.75(9) . . ?
Zn2 O1 Zn4 113.06(11) . . ?
Zn3 O1 Zn1 108.07(10) . . ?
Zn4 O1 Zn1 109.15(9) . . ?
Zn4 O1 Zn3 109.16(9) . . ?
C7 O2 Zn2 131.0(2) . . ?
C7 O3 Zn3 129.7(2) . . ?
C32 O4 Zn4 129.94(19) . . ?
C32 O5 Zn3 130.6(2) . . ?
C58 O6 Zn3 113.9(2) . . ?
C58 O7 Zn1 127.89(19) . . ?
C4 O8 Zn1 121.2(2) . . ?
C1 O9 Zn1 121.6(2) . . ?
C02T O10 Zn1 133.6(2) . 2_556 ?
C02T O11 Zn4 122.9(2) . 2_556 ?
C57 O12 Zn1 130.3(2) . 2_546 ?
C57 O13 Zn2 118.75(19) . 2_546 ?
C83 O14 Zn4 130.0(2) . 1_454 ?
C83 O15 Zn2 131.7(2) . 1_454 ?
O1 Zn1 O7 89.13(9) . . ?
O1 Zn1 O8 84.53(8) . . ?
O1 Zn1 O9 169.61(9) . . ?
O1 Zn1 O10 100.88(9) . 2_546 ?
O1 Zn1 O12 96.24(8) . 2_556 ?
O7 Zn1 O8 91.18(9) . . ?
O7 Zn1 O12 174.36(10) . 2_556 ?
O9 Zn1 O7 86.66(10) . . ?
O9 Zn1 O8 86.07(9) . . ?
O9 Zn1 O10 88.95(10) . 2_546 ?
O9 Zn1 O12 87.76(9) . 2_556 ?
O10 Zn1 O7 94.84(9) 2_546 . ?
O10 Zn1 O8 171.95(9) 2_546 . ?
O10 Zn1 O12 85.88(9) 2_546 2_556 ?
O12 Zn1 O8 87.61(9) 2_556 . ?
O1 Zn2 O2 112.45(9) . . ?
O1 Zn2 O13 121.53(9) . 2_556 ?
O1 Zn2 O15 108.57(9) . 1_656 ?
O1 Zn2 Zn3 35.86(6) . . ?
O2 Zn2 O15 100.32(10) . 1_656 ?
O2 Zn2 Zn3 76.60(7) . . ?
O13 Zn2 O2 104.64(10) 2_556 . ?
O13 Zn2 O15 107.17(10) 2_556 1_656 ?
O13 Zn2 Zn3 135.35(7) 2_556 . ?
O15 Zn2 Zn3 116.61(7) 1_656 . ?
O1 Zn3 O3 112.32(9) . . ?
O1 Zn3 O5 109.02(9) . . ?
O1 Zn3 O6 120.66(9) . . ?
O1 Zn3 Zn2 35.39(6) . . ?
O1 Zn3 Zn4 35.26(6) . . ?
O3 Zn3 O5 101.32(11) . . ?
O3 Zn3 Zn2 77.03(7) . . ?
O3 Zn3 Zn4 129.90(7) . . ?
O5 Zn3 Zn2 115.13(9) . . ?
O5 Zn3 Zn4 75.16(7) . . ?
O6 Zn3 O3 105.81(9) . . ?
O6 Zn3 O5 105.85(12) . . ?
O6 Zn3 Zn2 137.63(7) . . ?
O6 Zn3 Zn4 123.47(7) . . ?
Zn2 Zn3 Zn4 61.325(11) . . ?
O1 Zn4 O4 112.54(9) . . ?
O1 Zn4 O11 118.28(14) . 2_546 ?
O1 Zn4 O14 109.30(9) . 1_656 ?
O1 Zn4 Zn3 35.58(6) . . ?
O4 Zn4 O14 102.13(10) . 1_656 ?
O4 Zn4 Zn3 77.11(6) . . ?
O11 Zn4 O4 100.20(11) 2_546 . ?
O11 Zn4 O14 112.94(17) 2_546 1_656 ?
O11 Zn4 Zn3 124.45(15) 2_546 . ?
O14 Zn4 Zn3 121.94(7) 1_656 . ?
C30 C26B N4 124.5(8) . . ?
C30 C26B C27B 115.9(8) . . ?
C27B C26B N4 118.5(7) . . ?
C28B C27B C26B 120.0(7) . . ?
C27B C28B C29B 122.0(7) . . ?
C31 C29B C02T 124.7(5) . . ?
C31 C29B C28B 114.5(6) . . ?
C28B C29B C02T 117.4(6) . . ?
C37B C36B C33 120.0(5) . . ?
C36B C37B C38B 120.3(6) . . ?
C35 C38B C37B 118.8(5) . . ?
C35 C38B N7A 122.2(5) . . ?
N7A C38B C37B 118.2(6) . . ?
C39 N7A C38B 134.3(5) . . ?
N4 C26A C30 106.2(6) . . ?
C27A C26A C30 121.1(7) . . ?
C27A C26A N4 132.3(7) . . ?
C26A C27A C28A 122.2(6) . . ?
C27A C28A C29A 120.3(6) . . ?
C02T C29A C31 109.8(5) . . ?
C28A C29A C02T 126.5(6) . . ?
C28A C29A C31 121.1(5) . . ?
C37A C36A C33 118.8(5) . . ?
C36A C37A C38A 120.9(5) . . ?
C37A C38A C35 119.4(5) . . ?
N7B C38A C35 123.0(5) . . ?
N7B C38A C37A 117.6(5) . . ?
C38A N7B C39 120.6(5) . . ?
C2AA N9 C3AA 118.5(8) . . ?
C1AA N9 C2AA 120.4(8) . . ?
C1AA N9 C3AA 121.0(6) . . ?
O1S C1S N1S 126.2(4) . . ?
C1S N1S C2S 122.0(4) . . ?
C1S N1S C3S 120.8(4) . . ?
C3S N1S C2S 117.2(4) . . ?
O2S C4S N2S 125.9(4) . . ?
C4S N2S C5S 120.8(3) . . ?
C4S N2S C6S 121.7(3) . . ?
C6S N2S C5S 117.5(3) . . ?
O3S C7S N3S 125.5(5) . . ?
C7S N3S C8S 121.4(5) . . ?
C7S N3S C9S 120.4(4) . . ?
C9S N3S C8S 118.0(5) . . ?
C4AA N1AA C0AA 117.1(8) . . ?
C5AA N1AA C0AA 122.9(7) . . ?
C5AA N1AA C4AA 120.0(9) . . ?
O1AA C1AA N9 125.4(8) . . ?
O0AA C5AA N1AA 123.8(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.157 -0.735 -0.157 2761.6 629.7 ?
2 -0.939 0.000 0.500 540.7 152.6 ?
3 -0.067 0.500 0.000 540.7 152.6 ?
4 0.056 0.447 0.753 8.3 2.7 ?
5 -0.056 0.553 0.247 8.3 2.3 ?
6 0.444 0.947 0.747 8.3 2.7 ?
7 0.556 0.053 0.253 8.3 2.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zr
_database_code_depnum_ccdc_archive 'CCDC 1941474'
loop_
_audit_author_name
_audit_author_address
'Alessia Bacchi'
;University of Parma
Italy
;
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Zr                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: tiny crystal did not allow to push resolution
;
_vrf_PLAT026_Zr                  
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        27% Check
RESPONSE: same as above
;
_vrf_PLAT213_Zr                  
;
PROBLEM: Atom Zr4             has ADP max/min Ratio .....        5.9 oblate
RESPONSE: These could be due to the disorder affecting the heavy atom positions.
;
# Added during the CSD deposition process: Thursday 18 July 2019 12:01 PM
# end Validation Reply Form

_audit_creation_date             2019-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H80 N8 O28 Zr6, 2(H2 O)'
_chemical_formula_sum            'C104 H84 N8 O30 Zr6'
_chemical_formula_weight         2473.11
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -3.7450 0.5670 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   19.551(1)
_cell_length_b                   24.348(2)
_cell_length_c                   19.579(1)
_cell_angle_alpha                90
_cell_angle_beta                 98.16(2)
_cell_angle_gamma                90
_cell_volume                     9225.8(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7200
_cell_measurement_temperature    100
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'tiny needle'
_exptl_crystal_F_000             2488
_exptl_crystal_preparation       Solvothermal
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2309
_diffrn_reflns_av_unetI/netI     0.3197
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38188
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        21.618
_diffrn_reflns_theta_max         21.618
_diffrn_reflns_theta_min         1.035
_diffrn_ambient_temperature      100
_diffrn_standards_decay_%        0
_diffrn_standards_number         1
_diffrn_standards_interval_count 100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  diffractometer
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5628
_reflns_number_total             20493
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.952
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1124
_refine_ls_number_reflns         20493
_refine_ls_number_restraints     2450
_refine_ls_R_factor_all          0.3108
_refine_ls_R_factor_gt           0.1472
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1400P)²+8.9990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3325
_refine_ls_wR_factor_ref         0.4094
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(19)
 0.45(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 O4-C52
 1.35 with sigma of 0.02
 O42-C52
 1.35 with sigma of 0.02
 C52-O4
 1.35 with sigma of 0.02
 C4-N1
 1.47 with sigma of 0.02
 N1-C7
 1.383 with sigma of 0.02
 C0AA-O3
 1.314 with sigma of 0.02
 C0AA-O1AA
 1.314 with sigma of 0.02
 O14-Zr1
 1.842 with sigma of 0.02
 Zr5-O14
 2.506 with sigma of 0.02
 O14-Zr4
 2.606 with sigma of 0.02
 C68-N6
 1.477 with sigma of 0.02
 N6-C71
 1.3 with sigma of 0.02
 C91-C88 = C13-C10 = C65-C62 = C39-C36
 1.5 with sigma of 0.02
 O5-C26
 1.35 with sigma of 0.02
 C26-O6
 1.342 with sigma of 0.02
 C26-O5
 1.364 with sigma of 0.02
 O5AA-C01
 1.361 with sigma of 0.02
 C01-O4AA
 1.351 with sigma of 0.02
 O4AA-C01
 1.351 with sigma of 0.02
 C01-O5AA
 1.361 with sigma of 0.02
 Zr3-O18
 1.913 with sigma of 0.02
 O18-Zr4
 2.091 with sigma of 0.02
 O18-Zr6
 2.549 with sigma of 0.02
 Zr3-O23
 2.145 with sigma of 0.02
 O23-Zr4
 2.404 with sigma of 0.02
 O23-Zr1
 2.4053 with sigma of 0.02
 Zr1-O23
 2.053 with sigma of 0.02
 O7-Zr5
 2.056 with sigma of 0.02
 O7-Zr6
 2.056 with sigma of 0.02
 O7-Zr4
 2.252 with sigma of 0.02
 Zr2-O102
 1.832 with sigma of 0.02
 O102-Zr6
 2.082 with sigma of 0.02
 O102-Zr5
 2.24 with sigma of 0.02
 C1AA-O46
 1.332 with sigma of 0.02
 C1AA-O88
 1.41 with sigma of 0.02
 C48-O3AA = C74-O0AA = C100-O19 = C22-O3
 2.4 with sigma of 0.04
 O16-C100 = C22-O1AA = C48-O8 = O49-C74
 2.4 with sigma of 0.04
 N1-C5
 -2.6 with sigma of 0.04
 N1-C3
 2.6 with sigma of 0.04
 C27-O6
 -2.4 with sigma of 0.04
 C27-O5
 -2.4 with sigma of 0.04
 C29-N3
 2.4 with sigma of 0.04
 C34-N3
 2.4 with sigma of 0.04
 C41-N4
 2.4 with sigma of 0.04
 C46-N4
 2.4 with sigma of 0.04
 N1-C12
 2.449 with sigma of 0.04
 N1-C8
 2.341 with sigma of 0.04
 C5-N1
 2.447 with sigma of 0.04
 C3-N1
 2.5907 with sigma of 0.04
 C15-N2
 2.279 with sigma of 0.04
 C17-N2
 2.402 with sigma of 0.04
 N2-C20
 2.408 with sigma of 0.04
 N2-C24
 2.524 with sigma of 0.04
 N6-C76
 2.352 with sigma of 0.04
 N6-C67
 2.583 with sigma of 0.04
 C6-C01 = C1AA-C80 = C0AA-C23 = C99-C2AA = C73-C77 = C52-C54 = C26-C32 = C49-C51
 2.4 with sigma of 0.04
 C47-C51 = C77-C75 = C58-C52 = C28-C26 = C2-C01 = C1AA-C84 = C101-C2AA = C21-
 C0AA
 2.4 with sigma of 0.04
 O4AA-O5AA
 2.484 with sigma of 0.04
 O46-C79
 2.416 with sigma of 0.04
 O88-C79
 2.576 with sigma of 0.04
 N2-C19 \\sim N2-C16 \\sim N1-C7 \\sim N1-C4 \\sim N7-C85 \\sim N7-C82 \\sim
N8-C94 \\sim N8-C97 \\sim N5-C56
 \\sim N5-C59 \\sim N3-C30 \\sim N3-C33 \\sim N4-C42 \\sim N4-C45 \\sim N6-C68
\\sim N6-C71
 with sigma of 0.02
 C51-C48 \\sim C77-C74 \\sim C27-C26 \\sim C53-C52 \\sim C2AA-C100 \\sim
C79-C1AA \\sim C1-C01 \\sim C22-
 C0AA
 with sigma of 0.02
 O14-Zr4 \\sim O18-Zr6
 with sigma of 0.02
 O5-C26 \\sim O6-C26 \\sim O4-C52 \\sim O42-C52 \\sim O46-C1AA \\sim O4AA-C01
\\sim O5AA-C01 \\sim O8-C51
 \\sim O3AA-C51 \\sim O49-C77 \\sim O0AA-C77 \\sim O19-C2AA \\sim O16-C2AA
\\sim O1AA-C0AA \\sim O3-C0AA
 with sigma of 0.02
4. Restrained atomic chiral volume
 C2AA
 fixed at 0 with sigma of 0.1
 C77
 fixed at 0 with sigma of 0.1
 C19, C16, C13, C10, C7, C4, C82, C85, C88, C91, C94, C97, C56, C59, C62, C65,
 C68, C71, C45, C42, C39, C36, C33, C30
 fixed at 0 with sigma of 0.1
 C79, C1AA, C1, C01, C27, C26, C52, C53, C22, C0AA, C74, C48, C51
 fixed at 0 with sigma of 0.1
 C27, C26
 fixed at 0 with sigma of 0.01
 C26
 fixed at 0 with sigma of 0.01
5. Restrained planarity
 N3, C33, C36, C39
 with sigma of 0.1
6. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
7. Uiso/Uaniso restraints and constraints
O49 \\sim O0AA: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
O8 \\sim O3AA: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
O19 \\sim O16: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
O1AA \\sim O3: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
O16 \\sim O19: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Zr1 \\sim Zr4 \\sim Zr6 \\sim Zr5 \\sim Zr2 \\sim Zr3: within 1.7A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.04
C12 \\sim C11 \\sim C10 \\sim C9 \\sim C8 \\sim C7: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
C18 \\sim C17 \\sim C16 \\sim C15 \\sim C14 \\sim C13: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C23 \\sim C24 \\sim C19 \\sim C20 \\sim C21 \\sim C22: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C97: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C96 \\sim C95 \\sim C94 \\sim C93 \\sim C92 \\sim C91: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C82 \\sim C83 \\sim C84 \\sim C79 \\sim C80 \\sim C81: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C71 \\sim C76 \\sim C75 \\sim C74 \\sim C73 \\sim C72: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C69 \\sim C70 \\sim C65 \\sim C66 \\sim C67 \\sim C68: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C63 \\sim C64 \\sim C59 \\sim C60 \\sim C61 \\sim C62: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C56 \\sim C57 \\sim C58 \\sim C53 \\sim C54 \\sim C55: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C32 \\sim C31 \\sim C30 \\sim C29 \\sim C28 \\sim C27: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C38 \\sim C37 \\sim C36 \\sim C35 \\sim C34 \\sim C33: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C44 \\sim C43 \\sim C42 \\sim C41 \\sim C40 \\sim C39: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C49 \\sim C50 \\sim C45 \\sim C46 \\sim C47 \\sim C48: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C88 \\sim C89 \\sim C90 \\sim C85 \\sim C86 \\sim C87: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C01 \\sim C1: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
O49 \\sim O0AA \\sim C77: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O55 \\sim O17: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
O5AA \\sim O4AA: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
O19 \\sim C2AA \\sim O16: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
O1AA \\sim C0AA \\sim O3: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
O3AA \\sim O8 \\sim C51: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C77 \\sim O49 \\sim O0AA: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
O102 \\sim O7 \\sim O14 \\sim O23 \\sim O24 \\sim O27 \\sim O18 \\sim O28:
within 2A with sigma of 0.025 and sigma for terminal atoms of 0.05
O46 \\sim O88: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
Uanis(Zr3) \\sim Ueq, Uanis(Zr4) \\sim Ueq, Uanis(Zr6) \\sim Ueq, Uanis(Zr2)
\\sim Ueq, Uanis(Zr5) \\sim Ueq, Uanis(Zr1) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.01
Uanis(O49) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(O0AA) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C71) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(C70) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C60) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C57) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O42)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Zr5) \\sim Ueq, Uanis(Zr2) \\sim Ueq, Uanis(Zr1) \\sim Ueq, Uanis(Zr4)
\\sim Ueq, Uanis(Zr6) \\sim Ueq, Uanis(Zr3) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O102) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O23)
\\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(O18) \\sim Ueq,
Uanis(O28) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O55) \\sim Ueq, Uanis(O2AA) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O17)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O88) \\sim Ueq, Uanis(O46) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(O88) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(O46) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C90) \\sim Ueq,
Uanis(C89) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C95)
\\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C94) \\sim Ueq,
Uanis(C93) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C102)
\\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C2AA) \\sim Ueq,
Uanis(O19) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C98)
\\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O1AA) \\sim Ueq, Uanis(C0AA) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(N2) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C12) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C01) \\sim Ueq, Uanis(O4AA) \\sim Ueq, Uanis(O5AA)
\\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(O42) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(N5) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(C70) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C72) \\sim Ueq,
Uanis(C71) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(O6) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O55)
\\sim Ueq, Uanis(O2AA) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(O3AA) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O46) \\sim Ueq, Uanis(O4AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C01)
\\sim Ueq, Uanis(O88) \\sim Ueq, Uanis(O5AA) \\sim Ueq, Uanis(O42) \\sim Ueq,
Uanis(O2AA) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C81) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(N7) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(N5) \\sim Ueq,
Uanis(N3) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C87) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C91) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C66) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C69) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(N8)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C97) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N4)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C24) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C73) \\sim Ueq,
Uanis(C75) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C2AA)
\\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(O16) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O1AA)
\\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(O0AA) \\sim Ueq,
Uanis(O49) \\sim Ueq, Uanis(O3AA) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C1AA) \\sim Ueq, Uanis(O46) \\sim Ueq, Uanis(O88) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.01
8. Others
 Fixed Uiso: H1(0.13) H2(0.13) H3(0.13) H4(0.13) H5(0.13) H6(0.13) H7(0.13)
 H8(0.13) H2A(0.13) H3A(0.13) H5A(0.13) H6A(0.13) H8A(0.13) H9(0.13) H12(0.13)
 H14(0.13) H15(0.13) H17(0.13) H18(0.13) H20(0.13) H21(0.13) H23(0.13)
 H24(0.13) H28(0.13) H29(0.13) H31(0.13) H32(0.13) H34(0.13) H35(0.13)
 H37(0.13) H38(0.13) H40(0.13) H41(0.13) H43(0.13) H44(0.13) H46(0.13)
 H47(0.13) H49(0.13) H50(0.13) H54(0.13) H55(0.13) H57(0.13) H58(0.13)
 H60(0.13) H61(0.13) H63(0.13) H64(0.13) H66(0.13) H67(0.13) H69(0.13)
 H70(0.13) H72(0.13) H73(0.13) H75(0.13) H76(0.13) H80(0.13) H81(0.13)
 H83(0.13) H84(0.13) H86(0.13) H87(0.13) H89(0.13) H90(0.13) H92(0.13)
 H93(0.13) H95(0.13) H96(0.13) H98(0.13) H99(0.13) H101(0.13) H102(0.13)
 O1(0.08) O2(0.08)
 Fixed X: H17A(0.721961) H17B(0.66913) H2AA(0.88692) H2AB(0.936929)
 H21A(1.00533) H21B(1.05991) H55A(0.598821) H55B(0.55239) O1(0.721881)
 H1A(0.69248) H1B(0.750589) O2(0.72203) H2B(0.753901) H2C(0.693991)
 Fixed Y: H17A(0.28899) H17B(0.28732) H2AA(0.27098) H2AB(0.25212)
 H21A(0.305341) H21B(0.276389) H55A(0.27896) H55B(0.30092) O1(1.02795)
 H1A(1.01762) H1B(1.00161) O2(0.52696) H2B(0.539229) H2C(0.55361)
 Fixed Z: H17A(1.05343) H17B(1.00085) H2AA(1.055281) H2AB(1.00013)
 H21A(0.94224) H21B(0.899261) H55A(0.910749) H55B(0.85989) O1(1.28558)
 H1A(1.25181) H1B(1.292) O2(1.27599) H2B(1.254829) H2C(1.276179)
9.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), N7(H7), N8(H8), C2(H2A),
 C3(H3A), C5(H5A), C6(H6A), C8(H8A), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C28(H28),
  C29(H29), C31(H31), C32(H32), C34(H34), C35(H35), C37(H37), C38(H38),
 C40(H40), C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50),
  C54(H54), C55(H55), C57(H57), C58(H58), C60(H60), C61(H61), C63(H63),
 C64(H64), C66(H66), C67(H67), C69(H69), C70(H70), C72(H72), C73(H73), C75(H75),
  C76(H76), C80(H80), C81(H81), C83(H83), C84(H84), C86(H86), C87(H87),
 C89(H89), C90(H90), C92(H92), C93(H93), C95(H95), C96(H96), C98(H98), C99(H99),
  C101(H101), C102(H102)
9.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C7(C8,C9,C10,C11,C12), C13(C14,C15,C16,C17,C18), C19(C20,
 C21,C22,C23,C24), C27(C28,C29,C30,C31,C32), C33(C34,C35,C36,C37,C38), C39(C40,
 C41,C42,C43,C44), C45(C46,C47,C48,C49,C50), C53(C54,C55,C56,C57,C58), C59(C60,
 C61,C62,C63,C64), C65(C66,C67,C68,C69,C70), C71(C72,C73,C74,C75,C76), C79(C80,
 C81,C82,C83,C84), C85(C86,C87,C88,C89,C90), C91(C92,C93,C94,C95,C96), C97(C98,
 C99,C100,C101,C102)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.7902(3) 0.1705(3) 0.7897(3) 0.104(2) Uani 1 1 d D U . . .
Zr2 Zr 0.9187(2) 0.2691(3) 0.8005(3) 0.1199(16) Uani 1 1 d D U . . .
Zr3 Zr 0.8030(3) 0.2748(3) 0.9198(3) 0.1145(16) Uani 1 1 d D U . . .
Zr4 Zr 0.6574(3) 0.2659(3) 0.7945(3) 0.150(2) Uani 1 1 d D U . . .
Zr5 Zr 0.7739(4) 0.2691(3) 0.6666(3) 0.174(2) Uani 1 1 d D U . . .
Zr6 Zr 0.7885(3) 0.3723(3) 0.7937(3) 0.0976(19) Uani 1 1 d D U . . .
O4AA O 0.8845(14) 0.1290(9) 0.8035(16) 0.104(7) Uani 1 1 d D U . . .
O5AA O 0.9832(17) 0.1918(10) 0.804(2) 0.177(10) Uani 1 1 d D U . . .
O3 O 0.8805(13) -0.5794(8) 0.7862(13) 0.076(7) Uani 1 1 d D U . . .
O5 O 0.8180(18) 0.3545(9) 0.9799(17) 0.138(7) Uani 1 1 d D U . . .
O6 O 0.7909(17) 0.4216(9) 0.8825(14) 0.114(8) Uani 1 1 d D U . . .
O3AA O 0.8093(12) 1.1237(9) 0.8882(12) 0.070(7) Uani 1 1 d D U . . .
O8 O 0.8030(17) 1.1841(9) 0.9711(16) 0.113(9) Uani 1 1 d D U . . .
O16 O 0.715(2) -0.6462(12) 0.6147(18) 0.169(12) Uani 1 1 d D U . . .
O17 O 0.718(2) 0.2833(14) 1.0062(18) 0.171(9) Uani 1 1 d . U . . .
H17A H 0.7220 0.2890 1.0534 0.256 Uiso 1 1 d R U . . .
H17B H 0.6691 0.2873 1.0009 0.256 Uiso 1 1 d R U . . .
O2AA O 0.8848(15) 0.2664(10) 1.0017(13) 0.127(6) Uani 1 1 d . U . . .
H2AA H 0.8869 0.2710 1.0553 0.191 Uiso 1 1 d R U . . .
H2AB H 0.9369 0.2521 1.0001 0.191 Uiso 1 1 d R U . . .
O19 O 0.7728(18) -0.5925(13) 0.6977(15) 0.143(11) Uani 1 1 d D U . . .
O21 O 1.0042(16) 0.2843(11) 0.8909(19) 0.148(8) Uani 1 1 d . U . . .
H21A H 1.0053 0.3053 0.9422 0.222 Uiso 1 1 d R U . . .
H21B H 1.0599 0.2764 0.8993 0.222 Uiso 1 1 d R U . . .
O23 O 0.7383(10) 0.2141(7) 0.8656(10) 0.107(4) Uani 1 1 d D U . . .
O24 O 0.8411(16) 0.2323(9) 0.8452(16) 0.103(4) Uani 1 1 d . U . . .
O27 O 0.852(2) 0.2226(10) 0.7202(18) 0.136(4) Uani 1 1 d . U . . .
O28 O 0.8685(15) 0.3216(8) 0.8677(15) 0.096(3) Uani 1 1 d . U . . .
O55 O 0.5895(16) 0.2838(10) 0.866(2) 0.160(8) Uani 1 1 d . U . . .
H55A H 0.5988 0.2790 0.9107 0.240 Uiso 1 1 d R U . . .
H55B H 0.5524 0.3009 0.8599 0.240 Uiso 1 1 d R U . . .
N1 N 1.1242(16) -0.0223(7) 0.712(2) 0.157(16) Uani 1 1 d D U . . .
H1 H 1.1623 -0.0091 0.6990 0.130 Uiso 1 1 calc R U . . .
N2 N 1.1352(13) -0.4284(7) 0.733(2) 0.171(17) Uani 1 1 d D U . . .
H2 H 1.1710 -0.4421 0.7163 0.130 Uiso 1 1 calc R U . . .
N3 N 0.7145(15) 0.5646(8) 1.1212(11) 0.130(13) Uani 1 1 d D U . . .
H3 H 0.6979 0.5509 1.1570 0.130 Uiso 1 1 calc R U . . .
N4 N 0.739(2) 0.9662(8) 1.1335(16) 0.20(2) Uani 1 1 d D U . . .
H4 H 0.7364 0.9798 1.1748 0.130 Uiso 1 1 calc R U . . .
N5 N 0.4272(13) 0.5750(8) 0.7201(18) 0.167(17) Uani 1 1 d D U . . .
H5 H 0.3836 0.5649 0.7121 0.130 Uiso 1 1 calc R U . . .
N6 N 0.4217(11) 0.9787(6) 0.7559(19) 0.133(14) Uani 1 1 d D U . . .
H6 H 0.3805 0.9926 0.7423 0.130 Uiso 1 1 calc R U . . .
N7 N 0.729(2) -0.0270(8) 0.4310(12) 0.167(17) Uani 1 1 d D U . . .
H7 H 0.7218 -0.0133 0.3890 0.130 Uiso 1 1 calc R U . . .
N8 N 0.755(2) -0.4321(9) 0.4317(16) 0.177(18) Uani 1 1 d D U . . .
H8 H 0.7563 -0.4460 0.3904 0.130 Uiso 1 1 calc R U . . .
C01 C 0.9493(14) 0.1432(9) 0.7948(15) 0.126(11) Uani 1 1 d D U . . .
C1 C 0.9932(15) 0.1020(9) 0.7729(16) 0.147(10) Uani 1 1 d D U . . .
C2 C 1.0601(16) 0.1150(8) 0.7622(19) 0.158(11) Uani 1 1 d DG U . . .
H2A H 1.0769 0.1514 0.7700 0.130 Uiso 1 1 calc R U . . .
C3 C 1.1024(14) 0.0748(11) 0.7401(19) 0.163(11) Uani 1 1 d DG U . . .
H3A H 1.1481 0.0838 0.7328 0.130 Uiso 1 1 calc R U . . .
C4 C 1.0779(15) 0.0216(10) 0.7287(16) 0.167(12) Uani 1 1 d DG U . . .
C5 C 1.0110(16) 0.0085(9) 0.7394(19) 0.160(12) Uani 1 1 d DG U . . .
H5A H 0.9943 -0.0279 0.7316 0.130 Uiso 1 1 calc R U . . .
C6 C 0.9687(14) 0.0487(11) 0.7615(19) 0.166(11) Uani 1 1 d DG U . . .
H6A H 0.9230 0.0397 0.7688 0.130 Uiso 1 1 calc R U . . .
C7 C 1.1232(16) -0.0811(6) 0.7106(14) 0.146(11) Uani 1 1 d D U . . .
C8 C 1.1865(14) -0.1059(9) 0.7325(17) 0.151(11) Uani 1 1 d DG U . . .
H8A H 1.2267 -0.0841 0.7441 0.130 Uiso 1 1 calc R U . . .
C9 C 1.1910(15) -0.1628(10) 0.7376(16) 0.150(11) Uani 1 1 d G U . . .
H9 H 1.2343 -0.1798 0.7526 0.130 Uiso 1 1 calc R U . . .
C10 C 1.1322(17) -0.1948(7) 0.7207(15) 0.150(11) Uani 1 1 d DG U . . .
C11 C 1.0689(15) -0.1700(8) 0.6988(16) 0.150(11) Uani 1 1 d G U . . .
H11 H 1.0286 -0.1919 0.6873 0.180 Uiso 1 1 calc R U . . .
C12 C 1.0644(14) -0.1131(9) 0.6937(14) 0.149(11) Uani 1 1 d DG U . . .
H12 H 1.0211 -0.0962 0.6787 0.130 Uiso 1 1 calc R U . . .
C13 C 1.1338(16) -0.2565(6) 0.7375(17) 0.168(11) Uani 1 1 d D U . . .
C14 C 1.1758(17) -0.2858(10) 0.6990(16) 0.166(11) Uani 1 1 d G U . . .
H14 H 1.2040 -0.2669 0.6710 0.130 Uiso 1 1 calc R U . . .
C15 C 1.1766(16) -0.3429(10) 0.7013(17) 0.167(11) Uani 1 1 d DG U . . .
H15 H 1.2053 -0.3630 0.6750 0.130 Uiso 1 1 calc R U . . .
C16 C 1.1353(16) -0.3706(6) 0.7423(16) 0.164(12) Uani 1 1 d DG U . . .
C17 C 1.0933(16) -0.3412(9) 0.7809(16) 0.170(11) Uani 1 1 d DG U . . .
H17 H 1.0651 -0.3601 0.8088 0.130 Uiso 1 1 calc R U . . .
C18 C 1.0925(16) -0.2841(9) 0.7785(17) 0.170(11) Uani 1 1 d G U . . .
H18 H 1.0638 -0.2641 0.8048 0.130 Uiso 1 1 calc R U . . .
C19 C 1.0843(15) -0.4672(10) 0.7474(17) 0.173(12) Uani 1 1 d D U . . .
C20 C 1.1104(12) -0.5185(11) 0.769(2) 0.173(12) Uani 1 1 d DG U . . .
H20 H 1.1587 -0.5252 0.7733 0.130 Uiso 1 1 calc R U . . .
C21 C 1.0657(14) -0.5601(9) 0.7826(19) 0.158(11) Uani 1 1 d DG U . . .
H21 H 1.0835 -0.5952 0.7970 0.130 Uiso 1 1 calc R U . . .
C22 C 0.9950(14) -0.5503(8) 0.7755(17) 0.149(11) Uani 1 1 d DG U . . .
C23 C 0.9689(12) -0.4990(9) 0.754(2) 0.166(12) Uani 1 1 d DG U . . .
H23 H 0.9206 -0.4923 0.7496 0.130 Uiso 1 1 calc R U . . .
C24 C 1.0136(15) -0.4574(8) 0.7403(19) 0.173(12) Uani 1 1 d DG U . . .
H24 H 0.9958 -0.4224 0.7259 0.130 Uiso 1 1 calc R U . . .
C26 C 0.7970(10) 0.4020(9) 0.9471(14) 0.124(15) Uani 1 1 d D U . . .
C27 C 0.7750(10) 0.4436(8) 0.9899(15) 0.152(11) Uani 1 1 d D U . . .
C28 C 0.7830(16) 0.4388(10) 1.0613(15) 0.152(11) Uani 1 1 d DG U . . .
H28 H 0.8039 0.4069 1.0831 0.130 Uiso 1 1 calc R U . . .
C29 C 0.7605(18) 0.4807(12) 1.1009(13) 0.157(12) Uani 1 1 d DG U . . .
H29 H 0.7659 0.4774 1.1497 0.130 Uiso 1 1 calc R U . . .
C30 C 0.7299(14) 0.5274(10) 1.0690(16) 0.168(13) Uani 1 1 d DG U . . .
C31 C 0.7219(18) 0.5321(9) 0.9975(17) 0.175(12) Uani 1 1 d G U . . .
H31 H 0.7010 0.5640 0.9757 0.130 Uiso 1 1 calc R U . . .
C32 C 0.7444(17) 0.4902(10) 0.9580(13) 0.173(12) Uani 1 1 d DG U . . .
H32 H 0.7389 0.4935 0.9092 0.130 Uiso 1 1 calc R U . . .
C33 C 0.7246(15) 0.6224(6) 1.1188(16) 0.150(11) Uani 1 1 d D U . . .
C34 C 0.7088(17) 0.6466(8) 1.1790(14) 0.151(11) Uani 1 1 d DG U . . .
H34 H 0.6993 0.6243 1.2163 0.130 Uiso 1 1 calc R U . . .
C35 C 0.7068(18) 0.7035(9) 1.1845(13) 0.154(11) Uani 1 1 d G U . . .
H35 H 0.6960 0.7200 1.2256 0.130 Uiso 1 1 calc R U . . .
C36 C 0.7206(16) 0.7362(6) 1.1299(15) 0.165(11) Uani 1 1 d DG U . . .
C37 C 0.7364(18) 0.7120(10) 1.0698(13) 0.168(11) Uani 1 1 d G U . . .
H37 H 0.7459 0.7343 1.0324 0.130 Uiso 1 1 calc R U . . .
C38 C 0.7384(19) 0.6551(10) 1.0642(14) 0.163(11) Uani 1 1 d G U . . .
H38 H 0.7492 0.6386 1.0231 0.130 Uiso 1 1 calc R U . . .
C39 C 0.7189(17) 0.7955(7) 1.1227(18) 0.178(12) Uani 1 1 d D U . . .
C40 C 0.7572(17) 0.8165(10) 1.1822(17) 0.177(12) Uani 1 1 d G U . . .
H40 H 0.7788 0.7923 1.2167 0.130 Uiso 1 1 calc R U . . .
C41 C 0.7638(19) 0.8730(12) 1.1912(16) 0.152(12) Uani 1 1 d DG U . . .
H41 H 0.7900 0.8874 1.2319 0.130 Uiso 1 1 calc R U . . .
C42 C 0.7321(17) 0.9084(7) 1.1407(19) 0.180(13) Uani 1 1 d DG U . . .
C43 C 0.6938(17) 0.8874(10) 1.0812(18) 0.192(13) Uani 1 1 d G U . . .
H43 H 0.6721 0.9116 1.0467 0.130 Uiso 1 1 calc R U . . .
C44 C 0.6872(18) 0.8309(11) 1.0722(16) 0.196(13) Uani 1 1 d G U . . .
H44 H 0.6610 0.8165 1.0316 0.130 Uiso 1 1 calc R U . . .
C45 C 0.7475(17) 1.0124(10) 1.0913(14) 0.154(11) Uani 1 1 d D U . . .
C46 C 0.745(2) 1.0675(11) 1.1092(12) 0.160(11) Uani 1 1 d DG U . . .
H46 H 0.7325 1.0777 1.1526 0.130 Uiso 1 1 calc R U . . .
C47 C 0.7607(19) 1.1078(8) 1.0636(14) 0.154(11) Uani 1 1 d DG U . . .
H47 H 0.7590 1.1455 1.0759 0.130 Uiso 1 1 calc R U . . .
C48 C 0.7790(16) 1.0930(8) 1.0001(12) 0.149(11) Uani 1 1 d DG U . . .
C49 C 0.7815(18) 1.0378(9) 0.9821(12) 0.146(11) Uani 1 1 d DG U . . .
H49 H 0.7940 1.0277 0.9387 0.130 Uiso 1 1 calc R U . . .
C50 C 0.7658(18) 0.9976(7) 1.0277(15) 0.147(11) Uani 1 1 d G U . . .
H50 H 0.7675 0.9599 1.0155 0.130 Uiso 1 1 calc R U . . .
C51 C 0.7975(13) 1.1317(9) 0.9528(12) 0.094(9) Uani 1 1 d D U . . .
C52 C 0.6295(14) 0.4099(9) 0.7702(16) 0.154(19) Uani 1 1 d D U . . .
C53 C 0.5734(13) 0.4477(7) 0.7568(15) 0.125(10) Uani 1 1 d D U . . .
C54 C 0.5955(12) 0.5015(9) 0.7514(16) 0.120(10) Uani 1 1 d DG U . . .
H54 H 0.6435 0.5096 0.7565 0.130 Uiso 1 1 calc R U . . .
C55 C 0.5474(16) 0.5437(7) 0.7387(16) 0.132(11) Uani 1 1 d G U . . .
H55 H 0.5625 0.5805 0.7350 0.130 Uiso 1 1 calc R U . . .
C56 C 0.4771(15) 0.5319(10) 0.7313(15) 0.139(11) Uani 1 1 d DG U . . .
C57 C 0.4550(11) 0.4780(12) 0.7366(16) 0.138(11) Uani 1 1 d G U . . .
H57 H 0.4070 0.4700 0.7315 0.130 Uiso 1 1 calc R U . . .
C58 C 0.5031(14) 0.4359(8) 0.7494(16) 0.133(10) Uani 1 1 d DG U . . .
H58 H 0.4880 0.3991 0.7530 0.130 Uiso 1 1 calc R U . . .
C59 C 0.4409(15) 0.6335(6) 0.7204(15) 0.180(12) Uani 1 1 d D U . . .
C60 C 0.4913(13) 0.6671(8) 0.6991(16) 0.178(12) Uani 1 1 d G U . . .
H60 H 0.5301 0.6514 0.6822 0.130 Uiso 1 1 calc R U . . .
C61 C 0.4849(15) 0.7239(8) 0.7025(17) 0.181(12) Uani 1 1 d G U . . .
H61 H 0.5193 0.7469 0.6880 0.130 Uiso 1 1 calc R U . . .
C62 C 0.4282(16) 0.7470(7) 0.7272(17) 0.171(12) Uani 1 1 d DG U . . .
C63 C 0.3778(16) 0.7133(9) 0.7485(17) 0.173(12) Uani 1 1 d G U . . .
H63 H 0.3391 0.7291 0.7654 0.130 Uiso 1 1 calc R U . . .
C64 C 0.3842(15) 0.6565(9) 0.7451(17) 0.169(12) Uani 1 1 d G U . . .
H64 H 0.3498 0.6335 0.7596 0.130 Uiso 1 1 calc R U . . .
C65 C 0.4193(15) 0.8071(6) 0.7343(16) 0.153(11) Uani 1 1 d D U . . .
C66 C 0.4700(14) 0.8273(7) 0.7850(16) 0.147(11) Uani 1 1 d G U . . .
H66 H 0.5013 0.8027 0.8111 0.130 Uiso 1 1 calc R U . . .
C67 C 0.4751(13) 0.8835(8) 0.7975(15) 0.148(12) Uani 1 1 d DG U . . .
H67 H 0.5098 0.8973 0.8321 0.130 Uiso 1 1 calc R U . . .
C68 C 0.4294(14) 0.9194(6) 0.7593(14) 0.136(11) Uani 1 1 d DG U . . .
C69 C 0.3787(15) 0.8991(8) 0.7086(15) 0.155(12) Uani 1 1 d G U . . .
H69 H 0.3475 0.9237 0.6825 0.130 Uiso 1 1 calc R U . . .
C70 C 0.3736(16) 0.8430(9) 0.6962(16) 0.160(12) Uani 1 1 d G U . . .
H70 H 0.3389 0.8292 0.6615 0.130 Uiso 1 1 calc R U . . .
C71 C 0.4776(13) 1.0146(9) 0.7734(16) 0.136(11) Uani 1 1 d D U . . .
C72 C 0.5473(14) 1.0021(7) 0.7758(18) 0.135(11) Uani 1 1 d G U . . .
H72 H 0.5612 0.9655 0.7683 0.130 Uiso 1 1 calc R U . . .
C73 C 0.5967(11) 1.0433(9) 0.7890(18) 0.131(11) Uani 1 1 d DG U . . .
H73 H 0.6443 1.0348 0.7906 0.130 Uiso 1 1 calc R U . . .
C74 C 0.5763(11) 1.0969(8) 0.7998(15) 0.115(10) Uani 1 1 d DG U . . .
C75 C 0.5066(13) 1.1094(8) 0.7975(17) 0.125(10) Uani 1 1 d DG U . . .
H75 H 0.4927 1.1460 0.8050 0.130 Uiso 1 1 calc R U . . .
C76 C 0.4573(10) 1.0682(11) 0.7843(17) 0.127(10) Uani 1 1 d DG U . . .
H76 H 0.4097 1.0767 0.7827 0.130 Uiso 1 1 calc R U . . .
C77 C 0.6255(12) 1.1404(8) 0.8023(14) 0.083(7) Uani 1 1 d D U . . .
C79 C 0.7625(17) 0.0960(8) 0.5827(12) 0.141(11) Uani 1 1 d D U . . .
C80 C 0.7833(18) 0.0423(9) 0.5977(13) 0.144(11) Uani 1 1 d DG U . . .
H80 H 0.8052 0.0330 0.6427 0.130 Uiso 1 1 calc R U . . .
C81 C 0.7720(18) 0.0021(7) 0.5470(16) 0.155(12) Uani 1 1 d G U . . .
H81 H 0.7862 -0.0347 0.5573 0.130 Uiso 1 1 calc R U . . .
C82 C 0.7400(17) 0.0156(10) 0.4812(14) 0.160(12) Uani 1 1 d DG U . . .
C83 C 0.7192(19) 0.0694(12) 0.4661(12) 0.152(12) Uani 1 1 d G U . . .
H83 H 0.6973 0.0786 0.4211 0.130 Uiso 1 1 calc R U . . .
C84 C 0.7304(19) 0.1096(8) 0.5168(14) 0.140(11) Uani 1 1 d DG U . . .
H84 H 0.7162 0.1463 0.5066 0.130 Uiso 1 1 calc R U . . .
C85 C 0.7275(16) -0.0854(7) 0.4296(19) 0.165(12) Uani 1 1 d D U . . .
C86 C 0.7073(17) -0.1145(11) 0.4845(17) 0.173(12) Uani 1 1 d G U . . .
H86 H 0.6917 -0.0953 0.5216 0.130 Uiso 1 1 calc R U . . .
C87 C 0.7099(18) -0.1715(11) 0.4850(16) 0.175(12) Uani 1 1 d G U . . .
H87 H 0.6961 -0.1913 0.5226 0.130 Uiso 1 1 calc R U . . .
C88 C 0.7327(16) -0.1995(7) 0.4307(18) 0.165(11) Uani 1 1 d DG U . . .
C89 C 0.7529(18) -0.1705(10) 0.3758(17) 0.154(11) Uani 1 1 d G U . . .
H89 H 0.7685 -0.1897 0.3386 0.130 Uiso 1 1 calc R U . . .
C90 C 0.7503(18) -0.1135(10) 0.3752(17) 0.159(11) Uani 1 1 d G U . . .
H90 H 0.7642 -0.0936 0.3377 0.130 Uiso 1 1 calc R U . . .
C91 C 0.7430(16) -0.2601(7) 0.4328(17) 0.138(11) Uani 1 1 d D U . . .
C92 C 0.7772(17) -0.2838(9) 0.4927(14) 0.143(11) Uani 1 1 d G U . . .
H92 H 0.7954 -0.2612 0.5305 0.130 Uiso 1 1 calc R U . . .
C93 C 0.7847(16) -0.3405(10) 0.4973(15) 0.146(11) Uani 1 1 d G U . . .
H93 H 0.8081 -0.3567 0.5382 0.130 Uiso 1 1 calc R U . . .
C94 C 0.7581(16) -0.3735(7) 0.4419(18) 0.145(11) Uani 1 1 d DG U . . .
C95 C 0.7239(17) -0.3499(11) 0.3820(15) 0.145(11) Uani 1 1 d G U . . .
H95 H 0.7057 -0.3724 0.3442 0.130 Uiso 1 1 calc R U . . .
C96 C 0.7164(16) -0.2932(12) 0.3774(14) 0.145(11) Uani 1 1 d G U . . .
H96 H 0.6930 -0.2770 0.3365 0.130 Uiso 1 1 calc R U . . .
C97 C 0.7500(18) -0.4677(10) 0.4893(15) 0.170(12) Uani 1 1 d D U . . .
C98 C 0.736(2) -0.4573(8) 0.5558(17) 0.169(12) Uani 1 1 d G U . . .
H98 H 0.7277 -0.4207 0.5695 0.130 Uiso 1 1 calc R U . . .
C99 C 0.734(2) -0.5003(11) 0.6021(14) 0.173(12) Uani 1 1 d DG U . . .
H99 H 0.7247 -0.4932 0.6475 0.130 Uiso 1 1 calc R U . . .
C100 C 0.747(2) -0.5537(9) 0.5821(14) 0.166(11) Uani 1 1 d DG U . . .
C101 C 0.761(2) -0.5642(8) 0.5156(16) 0.164(11) Uani 1 1 d DG U . . .
H101 H 0.7689 -0.6007 0.5019 0.130 Uiso 1 1 calc R U . . .
C102 C 0.7623(19) -0.5211(12) 0.4693(13) 0.153(11) Uani 1 1 d G U . . .
H102 H 0.7718 -0.5283 0.4239 0.130 Uiso 1 1 calc R U . . .
O0AA O 0.6897(11) 1.1248(9) 0.7948(14) 0.081(7) Uani 1 1 d D U . . .
C0AA C 0.9464(13) -0.5905(9) 0.7858(14) 0.091(8) Uani 1 1 d D U . . .
C1AA C 0.7788(14) 0.1376(9) 0.6352(13) 0.097(10) Uani 1 1 d D U . . .
O46 O 0.7932(18) 0.1247(10) 0.7014(13) 0.112(7) Uani 1 1 d D U . . .
C2AA C 0.7463(17) -0.5975(11) 0.6315(15) 0.162(12) Uani 1 1 d D U . . .
O1AA O 0.9553(14) -0.6433(8) 0.7965(14) 0.090(8) Uani 1 1 d D U . . .
O42 O 0.6255(18) 0.3564(9) 0.781(2) 0.163(9) Uani 1 1 d D U . . .
O49 O 0.5999(11) 1.1905(8) 0.8120(14) 0.081(7) Uani 1 1 d D U . . .
O4 O 0.6990(14) 0.4124(10) 0.7776(18) 0.137(9) Uani 1 1 d D U . . .
O7 O 0.7270(13) 0.3150(8) 0.7355(12) 0.132(4) Uani 1 1 d D U . . .
O14 O 0.7194(11) 0.1947(8) 0.7278(11) 0.146(5) Uani 1 1 d D U . . .
O18 O 0.7289(11) 0.3067(8) 0.8633(11) 0.116(4) Uani 1 1 d D U . . .
O102 O 0.8470(12) 0.3120(9) 0.7511(12) 0.123(4) Uani 1 1 d D U . . .
O88 O 0.7805(18) 0.1942(8) 0.6155(16) 0.140(7) Uani 1 1 d D U . . .
O1 O 0.7219 1.0280 1.2856 0.080 Uiso 1 1 d . U . . .
H1A H 0.6925 1.0176 1.2518 0.120 Uiso 1 1 d R . . . .
H1B H 0.7506 1.0016 1.2920 0.120 Uiso 1 1 d R . . . .
O2 O 0.7220 0.5270 1.2760 0.080 Uiso 1 1 d . U . . .
H2B H 0.7539 0.5392 1.2548 0.120 Uiso 1 1 d R . . . .
H2C H 0.6940 0.5536 1.2762 0.120 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Zr2 3.459(7) . ?
Zr1 Zr3 3.579(7) . ?
Zr1 Zr4 3.494(7) . ?
Zr1 Zr5 3.384(8) . ?
Zr1 O4AA 2.09(3) . ?
Zr1 O3AA 2.23(2) 1_545 ?
Zr1 O23 2.188(16) . ?
Zr1 O24 2.03(2) . ?
Zr1 O27 2.33(3) . ?
Zr1 O0AA 2.27(2) 1_545 ?
Zr1 O46 2.07(3) . ?
Zr1 O14 1.80(2) . ?
Zr2 Zr3 3.478(6) . ?
Zr2 Zr5 3.574(8) . ?
Zr2 Zr6 3.566(7) . ?
Zr2 O5AA 2.26(3) . ?
Zr2 O21 2.29(3) . ?
Zr2 O24 2.06(3) . ?
Zr2 O27 2.21(3) . ?
Zr2 O28 2.17(3) . ?
Zr2 O1AA 2.25(2) 1_565 ?
Zr2 O102 1.899(19) . ?
Zr3 Zr4 3.491(8) . ?
Zr3 Zr6 3.408(7) . ?
Zr3 O5 2.27(3) . ?
Zr3 O8 2.42(2) 1_545 ?
Zr3 O17 2.54(3) . ?
Zr3 O2AA 2.11(3) . ?
Zr3 O23 2.128(18) . ?
Zr3 O24 2.02(3) . ?
Zr3 O28 2.09(3) . ?
Zr3 O18 1.863(19) . ?
Zr4 Zr5 3.616(9) . ?
Zr4 Zr6 3.645(7) . ?
Zr4 O23 2.325(17) . ?
Zr4 O55 2.11(4) . ?
Zr4 O42 2.29(2) . ?
Zr4 O49 2.205(19) 1_545 ?
Zr4 O7 2.25(2) . ?
Zr4 O14 2.573(18) . ?
Zr4 O18 2.054(19) . ?
Zr5 Zr6 3.518(7) . ?
Zr5 O16 2.51(3) 1_565 ?
Zr5 O27 2.07(4) . ?
Zr5 O7 2.064(19) . ?
Zr5 O14 2.493(19) . ?
Zr5 O102 2.28(2) . ?
Zr5 O88 2.09(2) . ?
Zr6 O3 2.17(2) 1_565 ?
Zr6 O6 2.11(2) . ?
Zr6 O19 2.05(3) 1_565 ?
Zr6 O28 2.33(3) . ?
Zr6 O4 1.99(3) . ?
Zr6 O7 2.074(19) . ?
Zr6 O18 2.494(18) . ?
Zr6 O102 2.105(19) . ?
O4AA C01 1.347(13) . ?
O5AA C01 1.357(13) . ?
O3 Zr6 2.17(2) 1_545 ?
O3 C0AA 1.316(15) . ?
O5 C26 1.357(14) . ?
O6 C26 1.342(15) . ?
O3AA Zr1 2.23(2) 1_565 ?
O3AA C51 1.330(18) . ?
O8 Zr3 2.42(2) 1_565 ?
O8 C51 1.327(18) . ?
O16 Zr5 2.51(3) 1_545 ?
O16 C2AA 1.356(19) . ?
O17 H17A 0.93(3) . ?
O17 H17B 0.95(4) . ?
O2AA H2AA 1.05(2) . ?
O2AA H2AB 1.08(3) . ?
O19 Zr6 2.05(3) 1_545 ?
O19 C2AA 1.333(19) . ?
O21 H21A 1.13(4) . ?
O21 H21B 1.09(3) . ?
O55 H55A 0.87(4) . ?
O55 H55B 0.83(3) . ?
N1 H1 0.8800 . ?
N1 C4 1.468(14) . ?
N1 C7 1.432(14) . ?
N2 H2 0.8800 . ?
N2 C16 1.420(15) . ?
N2 C19 1.428(16) . ?
N3 H3 0.8800 . ?
N3 C30 1.430(17) . ?
N3 C33 1.423(17) . ?
N4 H4 0.8800 . ?
N4 C42 1.422(16) . ?
N4 C45 1.420(16) . ?
N5 H5 0.8800 . ?
N5 C56 1.428(18) . ?
N5 C59 1.449(17) . ?
N6 H6 0.8800 . ?
N6 C68 1.452(13) . ?
N6 C71 1.404(14) . ?
N7 H7 0.8800 . ?
N7 C82 1.423(17) . ?
N7 C85 1.424(17) . ?
N8 H8 0.8800 . ?
N8 C94 1.440(18) . ?
N8 C97 1.438(19) . ?
C01 C1 1.426(18) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2A 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3A 0.9500 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 H5A 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6A 0.9500 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 H8A 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C13 1.535(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C22 C0AA 1.398(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C26 C27 1.419(18) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C36 C39 1.451(18) . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C48 C51 1.405(17) . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C50 H50 0.9500 . ?
C52 C53 1.428(18) . ?
C52 O42 1.323(16) . ?
C52 O4 1.346(14) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C62 C65 1.482(17) . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C74 C77 1.425(18) . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C77 O0AA 1.339(17) . ?
C77 O49 1.343(17) . ?
C79 C80 1.3900 . ?
C79 C84 1.3900 . ?
C79 C1AA 1.446(18) . ?
C80 H80 0.9500 . ?
C80 C81 1.3900 . ?
C81 H81 0.9500 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C84 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C86 H86 0.9500 . ?
C86 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C88 C91 1.489(17) . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 H92 0.9500 . ?
C92 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C97 C98 1.3900 . ?
C97 C102 1.3900 . ?
C98 H98 0.9500 . ?
C98 C99 1.3900 . ?
C99 H99 0.9500 . ?
C99 C100 1.3900 . ?
C100 C101 1.3900 . ?
C100 C2AA 1.440(19) . ?
C101 H101 0.9500 . ?
C101 C102 1.3900 . ?
C102 H102 0.9500 . ?
O0AA Zr1 2.27(2) 1_565 ?
C0AA O1AA 1.312(15) . ?
C1AA O46 1.324(15) . ?
C1AA O88 1.43(2) . ?
O1AA Zr2 2.25(2) 1_545 ?
O49 Zr4 2.205(19) 1_565 ?
O1 H1A 0.85025(19) . ?
O1 H1B 0.84978(4) . ?
O2 H2B 0.84996(13) . ?
O2 H2C 0.84978(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zr2 Zr1 Zr3 59.20(13) . . ?
Zr2 Zr1 Zr4 94.21(14) . . ?
Zr4 Zr1 Zr3 59.14(14) . . ?
Zr5 Zr1 Zr2 62.96(16) . . ?
Zr5 Zr1 Zr3 89.65(14) . . ?
Zr5 Zr1 Zr4 63.41(18) . . ?
O4AA Zr1 Zr2 73.0(7) . . ?
O4AA Zr1 Zr3 106.3(7) . . ?
O4AA Zr1 Zr4 164.8(7) . . ?
O4AA Zr1 Zr5 115.3(9) . . ?
O4AA Zr1 O3AA 66.7(11) . 1_545 ?
O4AA Zr1 O23 129.3(10) . . ?
O4AA Zr1 O27 79.3(12) . . ?
O4AA Zr1 O0AA 120.7(9) . 1_545 ?
O3AA Zr1 Zr2 105.8(6) 1_545 . ?
O3AA Zr1 Zr3 76.1(5) 1_545 . ?
O3AA Zr1 Zr4 110.6(7) 1_545 . ?
O3AA Zr1 Zr5 165.4(5) 1_545 . ?
O3AA Zr1 O27 138.6(12) 1_545 . ?
O3AA Zr1 O0AA 75.6(9) 1_545 1_545 ?
O23 Zr1 Zr2 91.5(5) . . ?
O23 Zr1 Zr3 33.5(5) . . ?
O23 Zr1 Zr4 40.7(5) . . ?
O23 Zr1 Zr5 97.7(5) . . ?
O23 Zr1 O3AA 72.4(8) . 1_545 ?
O23 Zr1 O27 117.7(9) . . ?
O23 Zr1 O0AA 73.8(8) . 1_545 ?
O24 Zr1 Zr2 32.5(9) . . ?
O24 Zr1 Zr3 27.8(9) . . ?
O24 Zr1 Zr4 78.7(8) . . ?
O24 Zr1 Zr5 81.1(9) . . ?
O24 Zr1 O4AA 86.1(10) . . ?
O24 Zr1 O3AA 84.7(10) . 1_545 ?
O24 Zr1 O23 61.2(10) . . ?
O24 Zr1 O27 69.6(12) . . ?
O24 Zr1 O0AA 134.5(11) . 1_545 ?
O24 Zr1 O46 141.0(13) . . ?
O27 Zr1 Zr2 39.0(8) . . ?
O27 Zr1 Zr3 92.3(7) . . ?
O27 Zr1 Zr4 96.0(8) . . ?
O27 Zr1 Zr5 36.9(9) . . ?
O0AA Zr1 Zr2 164.2(6) 1_545 . ?
O0AA Zr1 Zr3 106.9(7) 1_545 . ?
O0AA Zr1 Zr4 71.0(6) 1_545 . ?
O0AA Zr1 Zr5 112.6(7) 1_545 . ?
O0AA Zr1 O27 145.0(12) 1_545 . ?
O46 Zr1 Zr2 108.6(9) . . ?
O46 Zr1 Zr3 166.2(8) . . ?
O46 Zr1 Zr4 119.4(9) . . ?
O46 Zr1 Zr5 78.3(7) . . ?
O46 Zr1 O4AA 73.5(12) . . ?
O46 Zr1 O3AA 115.3(9) . 1_545 ?
O46 Zr1 O23 154.3(11) . . ?
O46 Zr1 O27 74.0(10) . . ?
O46 Zr1 O0AA 84.2(11) . 1_545 ?
O14 Zr1 Zr2 107.2(7) . . ?
O14 Zr1 Zr3 102.5(6) . . ?
O14 Zr1 Zr4 45.5(6) . . ?
O14 Zr1 Zr5 45.9(7) . . ?
O14 Zr1 O4AA 145.5(11) . . ?
O14 Zr1 O3AA 140.1(10) . 1_545 ?
O14 Zr1 O23 85.0(8) . . ?
O14 Zr1 O24 112.8(10) . . ?
O14 Zr1 O27 81.0(12) . . ?
O14 Zr1 O0AA 66.7(8) . 1_545 ?
O14 Zr1 O46 74.0(11) . . ?
Zr1 Zr2 Zr3 62.11(14) . . ?
Zr1 Zr2 Zr5 57.49(15) . . ?
Zr1 Zr2 Zr6 88.73(15) . . ?
Zr3 Zr2 Zr5 88.24(17) . . ?
Zr3 Zr2 Zr6 57.86(14) . . ?
Zr6 Zr2 Zr5 59.04(15) . . ?
O5AA Zr2 Zr1 79.7(7) . . ?
O5AA Zr2 Zr3 115.0(10) . . ?
O5AA Zr2 Zr5 113.9(10) . . ?
O5AA Zr2 Zr6 168.5(7) . . ?
O5AA Zr2 O21 76.4(12) . . ?
O21 Zr2 Zr1 127.2(8) . . ?
O21 Zr2 Zr3 87.0(9) . . ?
O21 Zr2 Zr5 169.7(7) . . ?
O21 Zr2 Zr6 110.8(7) . . ?
O24 Zr2 Zr1 32.0(7) . . ?
O24 Zr2 Zr3 31.1(7) . . ?
O24 Zr2 Zr5 75.9(9) . . ?
O24 Zr2 Zr6 75.9(7) . . ?
O24 Zr2 O5AA 93.7(11) . . ?
O24 Zr2 O21 104.1(12) . . ?
O24 Zr2 O27 71.7(12) . . ?
O24 Zr2 O28 64.8(8) . . ?
O24 Zr2 O1AA 133.0(9) . 1_565 ?
O27 Zr2 Zr1 41.5(9) . . ?
O27 Zr2 Zr3 97.3(9) . . ?
O27 Zr2 Zr5 32.0(8) . . ?
O27 Zr2 Zr6 89.4(9) . . ?
O27 Zr2 O5AA 82.3(13) . . ?
O27 Zr2 O21 158.0(11) . . ?
O27 Zr2 O1AA 128.2(11) . 1_565 ?
O28 Zr2 Zr1 93.3(7) . . ?
O28 Zr2 Zr3 34.4(6) . . ?
O28 Zr2 Zr5 93.7(8) . . ?
O28 Zr2 Zr6 39.1(8) . . ?
O28 Zr2 O5AA 140.3(14) . . ?
O28 Zr2 O21 77.3(11) . . ?
O28 Zr2 O27 117.7(12) . . ?
O28 Zr2 O1AA 68.7(9) . 1_565 ?
O1AA Zr2 Zr1 152.3(7) 1_565 . ?
O1AA Zr2 Zr3 103.1(7) 1_565 . ?
O1AA Zr2 Zr5 101.3(7) 1_565 . ?
O1AA Zr2 Zr6 63.9(7) 1_565 . ?
O1AA Zr2 O5AA 127.6(10) 1_565 . ?
O1AA Zr2 O21 70.9(10) 1_565 . ?
O102 Zr2 Zr1 82.7(8) . . ?
O102 Zr2 Zr3 79.4(9) . . ?
O102 Zr2 Zr5 34.5(6) . . ?
O102 Zr2 Zr6 28.6(7) . . ?
O102 Zr2 O5AA 147.5(13) . . ?
O102 Zr2 O21 135.4(9) . . ?
O102 Zr2 O24 85.4(12) . . ?
O102 Zr2 O27 66.5(9) . . ?
O102 Zr2 O28 67.6(10) . . ?
O102 Zr2 O1AA 71.2(10) . 1_565 ?
Zr2 Zr3 Zr1 58.69(14) . . ?
Zr2 Zr3 Zr4 93.93(18) . . ?
Zr4 Zr3 Zr1 59.22(15) . . ?
Zr6 Zr3 Zr1 89.33(15) . . ?
Zr6 Zr3 Zr2 62.36(15) . . ?
Zr6 Zr3 Zr4 63.77(15) . . ?
O5 Zr3 Zr1 165.3(8) . . ?
O5 Zr3 Zr2 109.5(9) . . ?
O5 Zr3 Zr4 116.8(8) . . ?
O5 Zr3 Zr6 76.7(8) . . ?
O5 Zr3 O8 124.9(8) . 1_545 ?
O5 Zr3 O17 68.5(12) . . ?
O8 Zr3 Zr1 69.2(7) 1_545 . ?
O8 Zr3 Zr2 106.3(8) 1_545 . ?
O8 Zr3 Zr4 100.8(7) 1_545 . ?
O8 Zr3 Zr6 158.3(7) 1_545 . ?
O8 Zr3 O17 76.2(11) 1_545 . ?
O17 Zr3 Zr1 123.1(8) . . ?
O17 Zr3 Zr2 177.6(8) . . ?
O17 Zr3 Zr4 85.9(9) . . ?
O17 Zr3 Zr6 115.5(9) . . ?
O2AA Zr3 Zr1 116.2(7) . . ?
O2AA Zr3 Zr2 90.6(8) . . ?
O2AA Zr3 Zr4 169.7(7) . . ?
O2AA Zr3 Zr6 126.4(7) . . ?
O2AA Zr3 O5 70.1(10) . . ?
O2AA Zr3 O8 69.0(10) . 1_545 ?
O2AA Zr3 O17 89.9(12) . . ?
O2AA Zr3 O23 130.3(8) . . ?
O23 Zr3 Zr1 34.5(5) . . ?
O23 Zr3 Zr2 92.0(5) . . ?
O23 Zr3 Zr4 40.4(5) . . ?
O23 Zr3 Zr6 98.0(5) . . ?
O23 Zr3 O5 151.3(10) . . ?
O23 Zr3 O8 62.6(8) . 1_545 ?
O23 Zr3 O17 89.5(10) . . ?
O24 Zr3 Zr1 28.0(8) . . ?
O24 Zr3 Zr2 31.8(7) . . ?
O24 Zr3 Zr4 78.9(9) . . ?
O24 Zr3 Zr6 80.4(8) . . ?
O24 Zr3 O5 141.3(12) . . ?
O24 Zr3 O8 81.7(11) . 1_545 ?
O24 Zr3 O17 150.2(11) . . ?
O24 Zr3 O2AA 100.6(12) . . ?
O24 Zr3 O23 62.5(9) . . ?
O24 Zr3 O28 67.0(9) . . ?
O28 Zr3 Zr1 91.5(7) . . ?
O28 Zr3 Zr2 35.9(6) . . ?
O28 Zr3 Zr4 100.7(8) . . ?
O28 Zr3 Zr6 42.1(8) . . ?
O28 Zr3 O5 75.1(11) . . ?
O28 Zr3 O8 137.4(11) . 1_545 ?
O28 Zr3 O17 141.7(10) . . ?
O28 Zr3 O2AA 88.4(11) . . ?
O28 Zr3 O23 119.9(10) . . ?
O18 Zr3 Zr1 84.4(7) . . ?
O18 Zr3 Zr2 98.2(8) . . ?
O18 Zr3 Zr4 28.4(6) . . ?
O18 Zr3 Zr6 45.7(6) . . ?
O18 Zr3 O5 89.1(10) . . ?
O18 Zr3 O8 125.4(9) . 1_545 ?
O18 Zr3 O17 80.5(12) . . ?
O18 Zr3 O2AA 159.1(10) . . ?
O18 Zr3 O23 68.6(8) . . ?
O18 Zr3 O24 96.9(12) . . ?
O18 Zr3 O28 87.8(10) . . ?
Zr1 Zr4 Zr5 56.82(16) . . ?
Zr1 Zr4 Zr6 86.95(16) . . ?
Zr3 Zr4 Zr1 61.64(14) . . ?
Zr3 Zr4 Zr5 87.39(17) . . ?
Zr3 Zr4 Zr6 57.01(14) . . ?
Zr5 Zr4 Zr6 57.97(15) . . ?
O23 Zr4 Zr1 37.9(4) . . ?
O23 Zr4 Zr3 36.4(4) . . ?
O23 Zr4 Zr5 89.1(5) . . ?
O23 Zr4 Zr6 88.2(5) . . ?
O23 Zr4 O14 67.0(6) . . ?
O55 Zr4 Zr1 134.0(9) . . ?
O55 Zr4 Zr3 92.7(10) . . ?
O55 Zr4 Zr5 166.8(7) . . ?
O55 Zr4 Zr6 111.4(8) . . ?
O55 Zr4 O23 98.7(10) . . ?
O55 Zr4 O42 72.1(13) . . ?
O55 Zr4 O49 71.7(10) . 1_545 ?
O55 Zr4 O7 135.7(9) . . ?
O55 Zr4 O14 149.5(8) . . ?
O42 Zr4 Zr1 145.7(9) . . ?
O42 Zr4 Zr3 101.7(9) . . ?
O42 Zr4 Zr5 95.0(11) . . ?
O42 Zr4 Zr6 59.8(9) . . ?
O42 Zr4 O23 137.8(11) . . ?
O42 Zr4 O14 136.7(12) . . ?
O49 Zr4 Zr1 81.2(6) 1_545 . ?
O49 Zr4 Zr3 109.0(7) 1_545 . ?
O49 Zr4 Zr5 120.7(6) 1_545 . ?
O49 Zr4 Zr6 165.1(7) 1_545 . ?
O49 Zr4 O23 76.9(8) 1_545 . ?
O49 Zr4 O42 133.0(11) 1_545 . ?
O49 Zr4 O7 151.8(8) 1_545 . ?
O49 Zr4 O14 78.7(7) 1_545 . ?
O7 Zr4 Zr1 80.4(7) . . ?
O7 Zr4 Zr3 80.6(7) . . ?
O7 Zr4 Zr5 31.5(5) . . ?
O7 Zr4 Zr6 31.1(5) . . ?
O7 Zr4 O23 100.8(9) . . ?
O7 Zr4 O42 66.7(11) . . ?
O7 Zr4 O14 74.6(7) . . ?
O14 Zr4 Zr1 30.0(5) . . ?
O14 Zr4 Zr3 90.1(5) . . ?
O14 Zr4 Zr5 43.6(4) . . ?
O14 Zr4 Zr6 95.4(5) . . ?
O18 Zr4 Zr1 84.2(7) . . ?
O18 Zr4 Zr3 25.6(6) . . ?
O18 Zr4 Zr5 90.4(7) . . ?
O18 Zr4 Zr6 41.1(5) . . ?
O18 Zr4 O23 61.8(7) . . ?
O18 Zr4 O55 84.1(11) . . ?
O18 Zr4 O42 76.2(11) . . ?
O18 Zr4 O49 127.9(9) . 1_545 ?
O18 Zr4 O7 71.1(8) . . ?
O18 Zr4 O14 109.4(9) . . ?
Zr1 Zr5 Zr2 59.55(15) . . ?
Zr1 Zr5 Zr4 59.78(16) . . ?
Zr1 Zr5 Zr6 90.74(16) . . ?
Zr2 Zr5 Zr4 90.22(17) . . ?
Zr6 Zr5 Zr2 60.36(14) . . ?
Zr6 Zr5 Zr4 61.43(15) . . ?
O16 Zr5 Zr1 149.6(10) 1_565 . ?
O16 Zr5 Zr2 124.7(7) 1_565 . ?
O16 Zr5 Zr4 89.9(10) 1_565 . ?
O16 Zr5 Zr6 71.7(8) 1_565 . ?
O27 Zr5 Zr1 42.5(9) . . ?
O27 Zr5 Zr2 34.4(7) . . ?
O27 Zr5 Zr4 97.6(10) . . ?
O27 Zr5 Zr6 93.0(8) . . ?
O27 Zr5 O16 157.3(11) . 1_565 ?
O27 Zr5 O14 72.3(10) . . ?
O27 Zr5 O102 62.6(8) . . ?
O27 Zr5 O88 70.9(11) . . ?
O7 Zr5 Zr1 85.7(7) . . ?
O7 Zr5 Zr2 84.3(8) . . ?
O7 Zr5 Zr4 34.7(5) . . ?
O7 Zr5 Zr6 31.8(6) . . ?
O7 Zr5 O16 66.2(12) . 1_565 ?
O7 Zr5 O27 109.4(12) . . ?
O7 Zr5 O14 79.6(8) . . ?
O7 Zr5 O102 64.5(9) . . ?
O7 Zr5 O88 148.0(12) . . ?
O14 Zr5 Zr1 31.3(5) . . ?
O14 Zr5 Zr2 89.8(6) . . ?
O14 Zr5 Zr4 45.4(4) . . ?
O14 Zr5 Zr6 100.2(5) . . ?
O14 Zr5 O16 126.0(11) . 1_565 ?
O102 Zr5 Zr1 79.8(7) . . ?
O102 Zr5 Zr2 28.2(5) . . ?
O102 Zr5 Zr4 84.2(7) . . ?
O102 Zr5 Zr6 35.0(5) . . ?
O102 Zr5 O16 97.1(9) . 1_565 ?
O102 Zr5 O14 104.5(9) . . ?
O88 Zr5 Zr1 73.5(8) . . ?
O88 Zr5 Zr2 104.7(9) . . ?
O88 Zr5 Zr4 113.6(10) . . ?
O88 Zr5 Zr6 162.9(8) . . ?
O88 Zr5 O16 125.4(10) . 1_565 ?
O88 Zr5 O14 69.9(10) . . ?
O88 Zr5 O102 132.1(10) . . ?
Zr2 Zr6 Zr4 89.88(13) . . ?
Zr3 Zr6 Zr2 59.78(13) . . ?
Zr3 Zr6 Zr4 59.22(14) . . ?
Zr3 Zr6 Zr5 90.27(15) . . ?
Zr5 Zr6 Zr2 60.60(16) . . ?
Zr5 Zr6 Zr4 60.60(16) . . ?
O3 Zr6 Zr2 77.9(6) 1_565 . ?
O3 Zr6 Zr3 116.2(7) 1_565 . ?
O3 Zr6 Zr4 167.1(6) 1_565 . ?
O3 Zr6 Zr5 108.9(7) 1_565 . ?
O3 Zr6 O28 80.8(9) 1_565 . ?
O3 Zr6 O18 147.1(8) 1_565 . ?
O6 Zr6 Zr2 116.0(8) . . ?
O6 Zr6 Zr3 79.0(7) . . ?
O6 Zr6 Zr4 109.6(8) . . ?
O6 Zr6 Zr5 168.5(7) . . ?
O6 Zr6 O3 79.9(11) . 1_565 ?
O6 Zr6 O28 81.6(10) . . ?
O6 Zr6 O18 82.6(9) . . ?
O19 Zr6 Zr2 110.0(10) 1_565 . ?
O19 Zr6 Zr3 160.5(9) 1_565 . ?
O19 Zr6 Zr4 106.7(9) 1_565 . ?
O19 Zr6 Zr5 70.4(8) 1_565 . ?
O19 Zr6 O3 74.2(12) 1_565 1_565 ?
O19 Zr6 O6 120.0(11) 1_565 . ?
O19 Zr6 O28 142.4(12) 1_565 . ?
O19 Zr6 O7 77.2(11) 1_565 . ?
O19 Zr6 O18 138.5(11) 1_565 . ?
O19 Zr6 O102 87.0(12) 1_565 . ?
O28 Zr6 Zr2 36.0(7) . . ?
O28 Zr6 Zr3 36.9(7) . . ?
O28 Zr6 Zr4 91.8(6) . . ?
O28 Zr6 Zr5 92.4(6) . . ?
O28 Zr6 O18 69.2(9) . . ?
O4 Zr6 Zr2 163.5(8) . . ?
O4 Zr6 Zr3 115.9(9) . . ?
O4 Zr6 Zr4 75.3(8) . . ?
O4 Zr6 Zr5 104.9(9) . . ?
O4 Zr6 O3 116.2(10) . 1_565 ?
O4 Zr6 O6 76.5(13) . . ?
O4 Zr6 O19 68.6(10) . 1_565 ?
O4 Zr6 O28 148.9(13) . . ?
O4 Zr6 O7 79.3(11) . . ?
O4 Zr6 O18 86.1(10) . . ?
O4 Zr6 O102 142.6(11) . . ?
O7 Zr6 Zr2 84.4(7) . . ?
O7 Zr6 Zr3 84.9(7) . . ?
O7 Zr6 Zr4 34.0(6) . . ?
O7 Zr6 Zr5 31.7(6) . . ?
O7 Zr6 O3 138.4(9) . 1_565 ?
O7 Zr6 O6 141.2(11) . . ?
O7 Zr6 O28 105.7(10) . . ?
O7 Zr6 O18 65.8(8) . . ?
O7 Zr6 O102 67.6(9) . . ?
O18 Zr6 Zr2 85.1(6) . . ?
O18 Zr6 Zr3 32.3(5) . . ?
O18 Zr6 Zr4 32.8(5) . . ?
O18 Zr6 Zr5 86.1(6) . . ?
O102 Zr6 Zr2 25.6(6) . . ?
O102 Zr6 Zr3 78.9(7) . . ?
O102 Zr6 Zr4 85.9(7) . . ?
O102 Zr6 Zr5 38.3(6) . . ?
O102 Zr6 O3 81.3(9) . 1_565 ?
O102 Zr6 O6 140.8(10) . . ?
O102 Zr6 O28 61.5(9) . . ?
O102 Zr6 O18 95.3(10) . . ?
C01 O4AA Zr1 133.6(18) . . ?
C01 O5AA Zr2 118(2) . . ?
C0AA O3 Zr6 135.2(15) . 1_545 ?
C26 O5 Zr3 118.4(19) . . ?
C26 O6 Zr6 124.3(17) . . ?
C51 O3AA Zr1 135.9(16) . 1_565 ?
C51 O8 Zr3 140(2) . 1_565 ?
C2AA O16 Zr5 117(2) . 1_545 ?
Zr3 O17 H17A 135(3) . . ?
Zr3 O17 H17B 132(3) . . ?
H17A O17 H17B 92(3) . . ?
Zr3 O2AA H2AA 132(2) . . ?
Zr3 O2AA H2AB 128.8(18) . . ?
H2AA O2AA H2AB 99(2) . . ?
C2AA O19 Zr6 147(2) . 1_545 ?
Zr2 O21 H21A 133(2) . . ?
Zr2 O21 H21B 134(3) . . ?
H21A O21 H21B 93(2) . . ?
Zr1 O23 Zr4 101.4(8) . . ?
Zr3 O23 Zr1 112.0(9) . . ?
Zr3 O23 Zr4 103.2(6) . . ?
Zr1 O24 Zr2 115.4(15) . . ?
Zr3 O24 Zr1 124.3(16) . . ?
Zr3 O24 Zr2 117.1(10) . . ?
Zr2 O27 Zr1 99.5(13) . . ?
Zr5 O27 Zr1 100.6(15) . . ?
Zr5 O27 Zr2 113.5(11) . . ?
Zr2 O28 Zr6 104.9(12) . . ?
Zr3 O28 Zr2 109.7(8) . . ?
Zr3 O28 Zr6 100.9(12) . . ?
Zr4 O55 H55A 125(3) . . ?
Zr4 O55 H55B 129(3) . . ?
H55A O55 H55B 106(4) . . ?
C4 N1 H1 111.8 . . ?
C7 N1 H1 111.8 . . ?
C7 N1 C4 136(2) . . ?
C16 N2 H2 115.9 . . ?
C16 N2 C19 128(2) . . ?
C19 N2 H2 115.9 . . ?
C30 N3 H3 118.0 . . ?
C33 N3 H3 118.0 . . ?
C33 N3 C30 124(2) . . ?
C42 N4 H4 105.3 . . ?
C45 N4 H4 105.3 . . ?
C45 N4 C42 149(3) . . ?
C56 N5 H5 116.6 . . ?
C56 N5 C59 127(2) . . ?
C59 N5 H5 116.6 . . ?
C68 N6 H6 118.8 . . ?
C71 N6 H6 118.8 . . ?
C71 N6 C68 122.4(19) . . ?
C82 N7 H7 111.0 . . ?
C82 N7 C85 138(3) . . ?
C85 N7 H7 111.0 . . ?
C94 N8 H8 120.2 . . ?
C97 N8 H8 120.2 . . ?
C97 N8 C94 120(3) . . ?
O4AA C01 O5AA 131(2) . . ?
O4AA C01 C1 118(2) . . ?
O5AA C01 C1 111(2) . . ?
C2 C1 C01 120.2(19) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 C01 119.8(19) . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 N1 120.4(17) . . ?
C5 C4 N1 119.4(17) . . ?
C5 C4 C3 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C8 C7 N1 115(2) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 N1 125(2) . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C13 120(2) . . ?
C11 C10 C13 119(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C10 112(2) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 C10 127(2) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 N2 113(2) . . ?
C17 C16 N2 126(2) . . ?
C17 C16 C15 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 N2 115(2) . . ?
C20 C19 C24 120.0 . . ?
C24 C19 N2 125(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C0AA 123.6(17) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 C0AA 116.4(17) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
O5 C26 C27 115(2) . . ?
O6 C26 O5 137(3) . . ?
O6 C26 C27 108(2) . . ?
C28 C27 C26 122.2(18) . . ?
C28 C27 C32 120.0 . . ?
C32 C27 C26 117.8(18) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 N3 109(2) . . ?
C31 C30 N3 131(2) . . ?
C31 C30 C29 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 N3 110(2) . . ?
C34 C33 C38 120.0 . . ?
C38 C33 N3 129(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C39 130(2) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 C39 110(2) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C36 106(2) . . ?
C40 C39 C44 120.0 . . ?
C44 C39 C36 134(2) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 N4 130(3) . . ?
C43 C42 N4 109(3) . . ?
C43 C42 C41 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 N4 127(2) . . ?
C46 C45 C50 120.0 . . ?
C50 C45 N4 112(2) . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C51 122.6(17) . . ?
C49 C48 C47 120.0 . . ?
C49 C48 C51 117.3(17) . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 H50 120.0 . . ?
O3AA C51 C48 129(2) . . ?
O8 C51 O3AA 112(2) . . ?
O8 C51 C48 119(2) . . ?
O42 C52 C53 127(3) . . ?
O42 C52 O4 96(2) . . ?
O4 C52 C53 137(2) . . ?
C54 C53 C52 112.5(18) . . ?
C54 C53 C58 120.0 . . ?
C58 C53 C52 127.5(18) . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 N5 121(2) . . ?
C57 C56 N5 119(2) . . ?
C57 C56 C55 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
C60 C59 N5 135.8(13) . . ?
C60 C59 C64 120.0 . . ?
C64 C59 N5 104.0(14) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 C65 123(2) . . ?
C63 C62 C65 117.2(19) . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C62 109.6(19) . . ?
C66 C65 C70 120.0 . . ?
C70 C65 C62 130.2(19) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 N6 134.9(13) . . ?
C67 C68 C69 120.0 . . ?
C69 C68 N6 105.1(13) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C65 C70 H70 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H70 120.0 . . ?
C72 C71 N6 126.7(19) . . ?
C72 C71 C76 120.0 . . ?
C76 C71 N6 113.1(19) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 C77 119.7(16) . . ?
C75 C74 C77 119.5(16) . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 H76 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
O0AA C77 C74 115.1(19) . . ?
O0AA C77 O49 130(2) . . ?
O49 C77 C74 114.6(18) . . ?
C80 C79 C84 120.0 . . ?
C80 C79 C1AA 118.7(17) . . ?
C84 C79 C1AA 121.2(17) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 N7 118(2) . . ?
C81 C82 C83 120.0 . . ?
C83 C82 N7 122(2) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C79 C84 H84 120.0 . . ?
C83 C84 C79 120.0 . . ?
C83 C84 H84 120.0 . . ?
C86 C85 N7 120(2) . . ?
C86 C85 C90 120.0 . . ?
C90 C85 N7 120(2) . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.0 . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 C91 121(2) . . ?
C89 C88 C91 118(2) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C85 C90 H90 120.0 . . ?
C89 C90 C85 120.0 . . ?
C89 C90 H90 120.0 . . ?
C92 C91 C88 119(2) . . ?
C92 C91 C96 120.0 . . ?
C96 C91 C88 121(2) . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 N8 133(3) . . ?
C95 C94 N8 107(3) . . ?
C95 C94 C93 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C91 C96 H96 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C98 C97 N8 132(2) . . ?
C98 C97 C102 120.0 . . ?
C102 C97 N8 108(2) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C99 C98 H98 120.0 . . ?
C98 C99 H99 120.0 . . ?
C98 C99 C100 120.0 . . ?
C100 C99 H99 120.0 . . ?
C99 C100 C2AA 119.1(18) . . ?
C101 C100 C99 120.0 . . ?
C101 C100 C2AA 120.9(18) . . ?
C100 C101 H101 120.0 . . ?
C100 C101 C102 120.0 . . ?
C102 C101 H101 120.0 . . ?
C97 C102 H102 120.0 . . ?
C101 C102 C97 120.0 . . ?
C101 C102 H102 120.0 . . ?
C77 O0AA Zr1 134.0(15) . 1_565 ?
O3 C0AA C22 123(2) . . ?
O1AA C0AA O3 108(2) . . ?
O1AA C0AA C22 129(2) . . ?
O46 C1AA C79 122(2) . . ?
O46 C1AA O88 119(2) . . ?
O88 C1AA C79 120(2) . . ?
C1AA O46 Zr1 131.5(18) . . ?
O16 C2AA C100 122(3) . . ?
O19 C2AA O16 115(3) . . ?
O19 C2AA C100 123(3) . . ?
C0AA O1AA Zr2 154(2) . 1_545 ?
C52 O42 Zr4 160(3) . . ?
C77 O49 Zr4 121.8(16) . 1_565 ?
C52 O4 Zr6 147.7(19) . . ?
Zr5 O7 Zr4 113.9(8) . . ?
Zr5 O7 Zr6 116.5(11) . . ?
Zr6 O7 Zr4 114.9(10) . . ?
Zr1 O14 Zr4 104.5(9) . . ?
Zr1 O14 Zr5 102.7(10) . . ?
Zr5 O14 Zr4 91.1(6) . . ?
Zr3 O18 Zr4 126.0(11) . . ?
Zr3 O18 Zr6 102.0(9) . . ?
Zr4 O18 Zr6 106.2(9) . . ?
Zr2 O102 Zr5 117.3(9) . . ?
Zr2 O102 Zr6 125.8(12) . . ?
Zr6 O102 Zr5 106.7(9) . . ?
C1AA O88 Zr5 135(2) . . ?
H1A O1 H1B 104.548(8) . . ?
H2B O2 H2C 104.584(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 Zr2 O102 Zr5 -39.6(12) . . . . ?
Zr1 Zr2 O102 Zr6 100.9(16) . . . . ?
Zr1 Zr3 O18 Zr4 25.8(13) . . . . ?
Zr1 Zr3 O18 Zr6 -94.5(7) . . . . ?
Zr1 O4AA C01 O5AA 34(4) . . . . ?
Zr1 O4AA C01 C1 -147(2) . . . . ?
Zr1 O3AA C51 O8 -34(3) 1_565 . . . ?
Zr1 O3AA C51 C48 144(2) 1_565 . . . ?
Zr2 Zr1 O14 Zr4 -78.6(7) . . . . ?
Zr2 Zr1 O14 Zr5 15.8(8) . . . . ?
Zr2 Zr3 O18 Zr4 83.0(13) . . . . ?
Zr2 Zr3 O18 Zr6 -37.3(8) . . . . ?
Zr2 O5AA C01 O4AA -23(4) . . . . ?
Zr2 O5AA C01 C1 158(2) . . . . ?
Zr3 Zr1 O14 Zr4 -17.4(8) . . . . ?
Zr3 Zr1 O14 Zr5 77.1(7) . . . . ?
Zr3 Zr2 O102 Zr5 -102.5(14) . . . . ?
Zr3 Zr2 O102 Zr6 38.0(14) . . . . ?
Zr3 O5 C26 O6 -30.4(16) . . . . ?
Zr3 O5 C26 C27 149.6(16) . . . . ?
Zr3 O8 C51 O3AA 18(4) 1_565 . . . ?
Zr3 O8 C51 C48 -160(3) 1_565 . . . ?
Zr4 Zr1 O14 Zr5 94.5(9) . . . . ?
Zr4 Zr3 O18 Zr6 -120.3(19) . . . . ?
Zr5 Zr1 O14 Zr4 -94.5(9) . . . . ?
Zr5 Zr2 O102 Zr6 140(3) . . . . ?
Zr5 O16 C2AA O19 -42(3) 1_545 . . . ?
Zr5 O16 C2AA C100 142(2) 1_545 . . . ?
Zr6 Zr2 O102 Zr5 -140(3) . . . . ?
Zr6 Zr3 O18 Zr4 120.3(19) . . . . ?
Zr6 O3 C0AA C22 176(2) 1_545 . . . ?
Zr6 O3 C0AA O1AA -4(4) 1_545 . . . ?
Zr6 O6 C26 O5 18.3(18) . . . . ?
Zr6 O6 C26 C27 -161.7(18) . . . . ?
Zr6 O19 C2AA O16 0(5) 1_545 . . . ?
Zr6 O19 C2AA C100 175(4) 1_545 . . . ?
O4AA Zr1 O14 Zr4 -163.4(13) . . . . ?
O4AA Zr1 O14 Zr5 -68.9(18) . . . . ?
O4AA C01 C1 C2 179(3) . . . . ?
O4AA C01 C1 C6 0(3) . . . . ?
O5AA Zr2 O102 Zr5 18(3) . . . . ?
O5AA Zr2 O102 Zr6 158.5(17) . . . . ?
O5AA C01 C1 C2 -2(3) . . . . ?
O5AA C01 C1 C6 179(3) . . . . ?
O3 C0AA O1AA Zr2 17(5) . . . 1_545 ?
O5 Zr3 O18 Zr4 -167.4(16) . . . . ?
O5 Zr3 O18 Zr6 72.3(11) . . . . ?
O5 C26 C27 C28 8.3(17) . . . . ?
O5 C26 C27 C32 -171.7(17) . . . . ?
O6 C26 C27 C28 -171.8(17) . . . . ?
O6 C26 C27 C32 8.3(17) . . . . ?
O3AA Zr1 O14 Zr4 65.9(15) 1_545 . . . ?
O3AA Zr1 O14 Zr5 160.3(9) 1_545 . . . ?
O8 Zr3 O18 Zr4 -34(2) 1_545 . . . ?
O8 Zr3 O18 Zr6 -154.0(10) 1_545 . . . ?
O17 Zr3 O18 Zr4 -99.1(15) . . . . ?
O17 Zr3 O18 Zr6 140.6(11) . . . . ?
O2AA Zr3 O18 Zr4 -163(2) . . . . ?
O2AA Zr3 O18 Zr6 77(3) . . . . ?
O21 Zr2 O102 Zr5 -177.1(13) . . . . ?
O21 Zr2 O102 Zr6 -37(3) . . . . ?
O23 Zr1 O14 Zr4 11.3(8) . . . . ?
O23 Zr1 O14 Zr5 105.8(8) . . . . ?
O23 Zr3 O18 Zr4 -5.9(11) . . . . ?
O23 Zr3 O18 Zr6 -126.2(12) . . . . ?
O24 Zr1 O14 Zr4 -44.5(13) . . . . ?
O24 Zr1 O14 Zr5 50.0(13) . . . . ?
O24 Zr2 O102 Zr5 -71.7(15) . . . . ?
O24 Zr2 O102 Zr6 68.8(17) . . . . ?
O24 Zr3 O18 Zr4 51.0(15) . . . . ?
O24 Zr3 O18 Zr6 -69.4(10) . . . . ?
O27 Zr1 O14 Zr4 -107.8(9) . . . . ?
O27 Zr1 O14 Zr5 -13.3(9) . . . . ?
O27 Zr2 O102 Zr5 0.3(13) . . . . ?
O27 Zr2 O102 Zr6 141(2) . . . . ?
O28 Zr2 O102 Zr5 -136.3(18) . . . . ?
O28 Zr2 O102 Zr6 4.2(14) . . . . ?
O28 Zr3 O18 Zr4 117.5(15) . . . . ?
O28 Zr3 O18 Zr6 -2.8(10) . . . . ?
N1 C4 C5 C6 174(3) . . . . ?
N1 C7 C8 C9 176(2) . . . . ?
N1 C7 C12 C11 -176(3) . . . . ?
N2 C16 C17 C18 -172(3) . . . . ?
N2 C19 C20 C21 -179(2) . . . . ?
N2 C19 C24 C23 178(3) . . . . ?
N3 C30 C31 C32 177(2) . . . . ?
N3 C33 C34 C35 -172(2) . . . . ?
N3 C33 C38 C37 171(3) . . . . ?
N4 C42 C43 C44 172(2) . . . . ?
N4 C45 C46 C47 174(3) . . . . ?
N4 C45 C50 C49 -175(3) . . . . ?
N5 C56 C57 C58 -178(2) . . . . ?
N5 C59 C60 C61 175(3) . . . . ?
N5 C59 C64 C63 -176(2) . . . . ?
N6 C68 C69 C70 177(2) . . . . ?
N6 C71 C72 C73 175(3) . . . . ?
N6 C71 C76 C75 -176(2) . . . . ?
N7 C82 C83 C84 180(3) . . . . ?
N7 C85 C86 C87 -176(3) . . . . ?
N7 C85 C90 C89 176(3) . . . . ?
N8 C94 C95 C96 178(2) . . . . ?
N8 C97 C98 C99 -180(3) . . . . ?
N8 C97 C102 C101 180(3) . . . . ?
C01 C1 C2 C3 -179(2) . . . . ?
C01 C1 C6 C5 179(2) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 N1 -174(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 N1 C7 C8 -142(4) . . . . ?
C4 N1 C7 C12 34(5) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C7 N1 C4 C3 164(3) . . . . ?
C7 N1 C4 C5 -10(5) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C13 -170(2) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 C13 C14 -67(2) . . . . ?
C9 C10 C13 C18 121(2) . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C10 C13 C14 C15 -172(2) . . . . ?
C10 C13 C18 C17 171(3) . . . . ?
C11 C10 C13 C14 123(2) . . . . ?
C11 C10 C13 C18 -48(3) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C13 C10 C11 C12 170(2) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C15 C16 N2 173(2) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 N2 C19 C20 -147(3) . . . . ?
C16 N2 C19 C24 34(5) . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C19 N2 C16 C15 -157(3) . . . . ?
C19 N2 C16 C17 15(5) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 C0AA 177(2) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C0AA O3 173(2) . . . . ?
C21 C22 C0AA O1AA -7(3) . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C22 C0AA O1AA Zr2 -163(4) . . . 1_545 ?
C23 C22 C0AA O3 -10(3) . . . . ?
C23 C22 C0AA O1AA 170(3) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C26 C27 C28 C29 -179.9(4) . . . . ?
C26 C27 C32 C31 179.9(4) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C28 C29 C30 N3 -177.4(19) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 N3 C33 C34 -176(2) . . . . ?
C30 N3 C33 C38 12(4) . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C33 N3 C30 C29 139(2) . . . . ?
C33 N3 C30 C31 -38(4) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 C39 177(3) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C39 C40 50(3) . . . . ?
C35 C36 C39 C44 -128(3) . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C36 C39 C40 C41 -179(2) . . . . ?
C36 C39 C44 C43 178(3) . . . . ?
C37 C36 C39 C40 -132.7(19) . . . . ?
C37 C36 C39 C44 49(3) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C39 C36 C37 C38 -178(2) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C39 C44 C43 0.0 . . . . ?
C40 C41 C42 N4 -170(3) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 N4 C45 C46 173(6) . . . . ?
C42 N4 C45 C50 -12(7) . . . . ?
C42 C43 C44 C39 0.0 . . . . ?
C44 C39 C40 C41 0.0 . . . . ?
C45 N4 C42 C41 134(6) . . . . ?
C45 N4 C42 C43 -37(7) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C45 C50 C49 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C46 C47 C48 C51 -178(2) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C47 C48 C51 O3AA -173(2) . . . . ?
C47 C48 C51 O8 5(3) . . . . ?
C48 C49 C50 C45 0.0 . . . . ?
C49 C48 C51 O3AA 9(3) . . . . ?
C49 C48 C51 O8 -173(2) . . . . ?
C50 C45 C46 C47 0.0 . . . . ?
C51 C48 C49 C50 178(2) . . . . ?
C52 C53 C54 C55 -180(2) . . . . ?
C52 C53 C58 C57 180(2) . . . . ?
C53 C52 O42 Zr4 168(7) . . . . ?
C53 C52 O4 Zr6 -178(3) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
C54 C55 C56 N5 178(2) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 N5 C59 C60 37(4) . . . . ?
C56 N5 C59 C64 -148(3) . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C59 N5 C56 C55 -5(4) . . . . ?
C59 N5 C56 C57 173(2) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C60 C61 C62 C65 178(3) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C61 C62 C65 C66 -67(2) . . . . ?
C61 C62 C65 C70 108(2) . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C62 C65 C66 C67 175(2) . . . . ?
C62 C65 C70 C69 -174(3) . . . . ?
C63 C62 C65 C66 111(2) . . . . ?
C63 C62 C65 C70 -74(3) . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C65 C62 C63 C64 -178(2) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C66 C67 C68 N6 -176(3) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 N6 C71 C72 21(4) . . . . ?
C68 N6 C71 C76 -164(2) . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
C71 N6 C68 C67 26(4) . . . . ?
C71 N6 C68 C69 -150(3) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C72 C73 C74 C77 -170(2) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C73 C74 C77 O0AA -1(3) . . . . ?
C73 C74 C77 O49 179(2) . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C74 C77 O0AA Zr1 178(2) . . . 1_565 ?
C74 C77 O49 Zr4 -165.9(18) . . . 1_565 ?
C75 C74 C77 O0AA -171(2) . . . . ?
C75 C74 C77 O49 9(3) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C77 C74 C75 C76 170(2) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C79 C1AA O46 Zr1 -159(2) . . . . ?
C79 C1AA O88 Zr5 160(3) . . . . ?
C80 C79 C84 C83 0.0 . . . . ?
C80 C79 C1AA O46 -21(3) . . . . ?
C80 C79 C1AA O88 158(2) . . . . ?
C80 C81 C82 N7 -180(3) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 N7 C85 C86 29(5) . . . . ?
C82 N7 C85 C90 -147(4) . . . . ?
C82 C83 C84 C79 0.0 . . . . ?
C84 C79 C80 C81 0.0 . . . . ?
C84 C79 C1AA O46 163(3) . . . . ?
C84 C79 C1AA O88 -18(3) . . . . ?
C85 N7 C82 C81 19(5) . . . . ?
C85 N7 C82 C83 -161(4) . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C86 C85 C90 C89 0.0 . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C86 C87 C88 C91 174(2) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C87 C88 C91 C92 -45(3) . . . . ?
C87 C88 C91 C96 132(2) . . . . ?
C88 C89 C90 C85 0.0 . . . . ?
C88 C91 C92 C93 177(2) . . . . ?
C88 C91 C96 C95 -177(2) . . . . ?
C89 C88 C91 C92 128(2) . . . . ?
C89 C88 C91 C96 -55(2) . . . . ?
C90 C85 C86 C87 0.0 . . . . ?
C91 C88 C89 C90 -174(2) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C92 C93 C94 N8 -177(3) . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 N8 C97 C98 12(5) . . . . ?
C94 N8 C97 C102 -168(3) . . . . ?
C94 C95 C96 C91 0.0 . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C97 N8 C94 C93 31(5) . . . . ?
C97 N8 C94 C95 -146(3) . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C98 C97 C102 C101 0.0 . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
C98 C99 C100 C2AA 178(3) . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C99 C100 C2AA O16 137(3) . . . . ?
C99 C100 C2AA O19 -39(4) . . . . ?
C100 C101 C102 C97 0.0 . . . . ?
C101 C100 C2AA O16 -45(3) . . . . ?
C101 C100 C2AA O19 139(3) . . . . ?
C102 C97 C98 C99 0.0 . . . . ?
O0AA Zr1 O14 Zr4 85.8(9) 1_545 . . . ?
O0AA Zr1 O14 Zr5 -179.7(11) 1_545 . . . ?
O0AA C77 O49 Zr4 14(4) . . . 1_565 ?
C0AA C22 C23 C24 -177(2) . . . . ?
C1AA C79 C80 C81 -176(2) . . . . ?
C1AA C79 C84 C83 176(2) . . . . ?
O46 Zr1 O14 Zr4 176.4(12) . . . . ?
O46 Zr1 O14 Zr5 -89.1(10) . . . . ?
O46 C1AA O88 Zr5 -21(4) . . . . ?
C2AA C100 C101 C102 -178(3) . . . . ?
O1AA Zr2 O102 Zr5 149.7(17) 1_565 . . . ?
O1AA Zr2 O102 Zr6 -69.9(15) 1_565 . . . ?
O42 C52 C53 C54 177(3) . . . . ?
O42 C52 C53 C58 -3(4) . . . . ?
O42 C52 O4 Zr6 2(5) . . . . ?
O49 C77 O0AA Zr1 -3(4) . . . 1_565 ?
O4 C52 C53 C54 -2(4) . . . . ?
O4 C52 C53 C58 178(3) . . . . ?
O4 C52 O42 Zr4 -13(9) . . . . ?
O88 C1AA O46 Zr1 22(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.849 -0.922 -0.136 5266.7 1285.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(19)
2 0.45(19)

